GENERAL INFO
Title:
000113849
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87399
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 28 N 2 O 3 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1548.56612674
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2930
-0.2601
3.6517
3.6727
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-178.7986
-177.7992
-168.9288
0.5312
33.3615
13.1712
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1548.56599681
Eh
Zero-point correction
0.452358
Eh
Thermal correction to Energy
0.479848
Eh
Thermal correction to Enthalpy
0.480793
Eh
Thermal correction to Gibbs Free Energy
0.389070
Eh
Sum of electronic and zero-point Energies
-1548.113638
Eh
Sum of electronic and thermal Energies
-1548.086148
Eh
Sum of electronic and thermal Enthalpies
-1548.085204
Eh
Sum of electronic and thermal Free Energies
-1548.176927
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.8365
12.4023
18.7075
26.6924
41.0394
43.5546
58.2436
61.0674
73.2877
75.2934
80.3203
116.2279
141.2924
147.2846
165.4528
171.5381
203.0772
211.4398
220.3440
241.1640
245.6239
253.7357
266.3561
298.3752
318.6599
336.8846
354.9732
370.3478
386.9323
408.1009
410.9518
416.5255
426.5180
430.5881
436.9864
473.6217
487.1355
498.3832
505.1962
517.2902
529.1080
551.8640
613.6454
618.8645
624.6259
635.2564
691.1611
717.6697
718.3514
756.4228
770.2330
778.9628
789.0739
797.0555
816.2531
821.9066
836.1750
841.9676
856.2533
874.5541
904.9698
921.1149
947.7503
951.9338
956.2322
974.1650
976.3571
976.3883
977.9928
983.8460
990.0536
1000.0870
1023.1462
1030.6223
1040.5669
1047.7868
1049.8391
1061.4981
1063.6779
1073.2099
1086.3387
1088.8178
1109.0473
1110.1656
1140.1245
1144.8962
1167.3685
1169.5960
1171.5609
1198.6841
1199.9338
1209.0667
1217.7267
1230.2271
1234.8053
1239.0113
1242.7070
1255.0815
1282.6904
1286.6798
1295.9436
1312.1465
1322.4513
1328.5055
1342.9376
1351.0354
1359.9356
1364.2768
1374.9134
1378.8900
1385.0680
1391.8130
1392.0549
1400.4978
1404.9846
1419.3528
1445.5761
1455.0849
1456.9694
1457.5096
1462.9631
1464.5647
1467.6818
1472.9607
1475.5842
1484.7237
1495.2455
1579.0575
1585.3905
1601.5459
1617.9248
2864.9939
2872.1967
2904.5822
2907.2662
2916.4543
2961.7399
2977.6804
2983.0454
3030.8438
3033.9188
3039.4883
3040.8905
3058.6538
3059.4036
3078.4836
3084.9843
3092.3974
3115.7419
3121.4685
3125.1495
3127.6390
3129.5259
3148.5620
3156.4070
3164.6921
3167.1015
3168.5327
3548.3626
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.3925
0.6956
-3.5852
3.6730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.9037
-180.2222
-164.9133
3.7386
-32.8986
8.2192
Report data
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