GENERAL INFO
Title:
000111894
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88307
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 21 N 1 O 4 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:
-1450.63749119
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.2245
2.2951
-2.3078
3.2625
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.7313
-151.1750
-150.9598
-17.3147
13.6651
7.9689
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1450.63742883
Eh
Zero-point correction
0.355774
Eh
Thermal correction to Energy
0.379017
Eh
Thermal correction to Enthalpy
0.379961
Eh
Thermal correction to Gibbs Free Energy
0.301036
Eh
Sum of electronic and zero-point Energies
-1450.281655
Eh
Sum of electronic and thermal Energies
-1450.258412
Eh
Sum of electronic and thermal Enthalpies
-1450.257467
Eh
Sum of electronic and thermal Free Energies
-1450.336393
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.4385
22.5939
28.6347
42.8295
54.1212
68.9711
82.5448
105.8775
133.3802
144.9774
167.8459
192.6812
207.3423
215.2346
226.4410
229.1422
260.2069
267.9940
312.9889
318.0869
324.9109
334.7840
348.1641
355.6074
390.4453
412.9696
414.8260
421.9937
434.6202
446.0740
462.1174
473.5591
487.2218
518.7862
531.1081
543.9453
561.5598
608.7168
632.3675
663.0877
676.5977
709.5339
725.3570
747.7997
769.0368
786.0302
812.5609
816.4787
820.7998
830.7627
831.3495
835.4923
859.2375
877.7001
888.8878
890.9988
894.0357
919.5361
944.9438
954.9465
956.7640
968.6472
989.9332
1006.2129
1007.1941
1040.7927
1047.7585
1052.7485
1054.9051
1071.0277
1102.0711
1111.8430
1138.6134
1150.1039
1158.5894
1180.6429
1185.8648
1203.5853
1216.8789
1231.7191
1259.5295
1263.7766
1274.4106
1286.1176
1304.6169
1308.5703
1326.0030
1329.0532
1334.1972
1341.6889
1343.1749
1352.2829
1372.9889
1386.2608
1414.5142
1432.3424
1460.7340
1461.9588
1464.6327
1470.2409
1476.8020
1488.6738
1505.3577
1552.5658
1589.3387
1614.5841
1627.8059
1653.2827
2953.5616
2964.5607
2965.1973
2966.8091
2967.2676
2973.0425
3024.7198
3027.2533
3032.2251
3033.9930
3044.2729
3126.0336
3131.2941
3138.7734
3155.4078
3158.3369
3166.5400
3172.2450
3413.7879
3472.4546
3654.1874
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2406
-2.0853
-2.4977
3.2626
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-124.1057
-147.8404
-153.2978
-16.3555
-14.3475
-7.3300
Report data
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