GENERAL INFO
Title:
000109591
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85248
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 21 H 27 N 4 O 1 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1506.94105256
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.0041
-0.2477
-0.1653
6.0114
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
21.4058
-169.0934
-127.4435
-1.6748
-6.8669
-0.7986
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1506.94103949
Eh
Zero-point correction
0.444424
Eh
Thermal correction to Energy
0.471998
Eh
Thermal correction to Enthalpy
0.472942
Eh
Thermal correction to Gibbs Free Energy
0.384776
Eh
Sum of electronic and zero-point Energies
-1506.496616
Eh
Sum of electronic and thermal Energies
-1506.469041
Eh
Sum of electronic and thermal Enthalpies
-1506.468097
Eh
Sum of electronic and thermal Free Energies
-1506.556264
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.5934
27.2007
29.9317
43.2394
56.0376
65.7467
71.0810
81.1273
89.0754
99.2905
108.4298
115.7288
121.1077
145.5422
158.4570
183.8632
190.8474
203.5551
207.5331
214.8536
222.1934
239.5123
267.3179
271.4778
280.5597
303.8937
308.5471
332.7651
352.8284
385.8654
407.8350
418.8633
426.5771
433.1693
444.1476
448.3130
488.7096
495.8971
508.3528
518.2094
530.8982
570.3946
578.2664
597.3070
619.1469
628.0708
653.3063
681.9429
719.1474
722.6770
747.6254
756.1784
791.7271
793.9494
797.7544
806.8784
815.0062
822.7201
827.6376
841.4924
851.9927
874.2521
892.2764
918.7345
927.2395
933.4991
956.6461
972.6549
978.8633
987.0789
1010.3721
1017.3242
1026.7002
1040.2279
1068.9799
1071.8199
1088.8925
1092.5738
1116.9518
1125.0237
1132.9981
1137.8675
1142.1865
1158.0086
1165.2571
1185.9656
1188.0850
1221.4327
1255.1355
1264.2911
1271.2304
1273.4338
1283.0050
1295.2483
1307.9212
1321.9300
1337.1286
1340.1729
1345.9758
1359.0689
1366.8446
1372.4671
1391.0132
1396.2898
1398.8169
1399.8384
1406.5117
1414.8474
1436.7473
1461.7439
1464.2254
1468.8874
1469.1664
1470.1270
1471.5595
1477.0771
1477.9986
1481.9754
1483.9914
1487.5066
1489.4082
1497.9775
1502.6811
1513.8765
1519.7914
1540.1359
1571.9691
1611.0677
1627.8591
2969.0684
2995.2242
2995.7595
3000.6511
3004.4816
3020.2678
3023.0454
3033.1578
3038.7792
3068.4903
3072.5405
3094.2021
3097.0343
3097.3130
3100.8096
3102.0427
3102.6583
3102.7186
3114.8932
3119.2328
3162.1579
3162.7337
3164.2236
3180.8645
3183.0588
3186.0593
3188.8228
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.0229
0.9727
0.1024
6.1017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
21.7406
-127.5170
-169.1307
-3.3217
0.1328
0.2048
Report data
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