GENERAL INFO
Title:
000117682
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90431
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 14 N 2 O 3 S 3
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:
-2146.03741187
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.8651
-2.5483
0.4315
11.1683
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-174.1293
-159.2312
-159.0630
0.7943
-3.7333
1.8206
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2146.03740894
Eh
Zero-point correction
0.271638
Eh
Thermal correction to Energy
0.294665
Eh
Thermal correction to Enthalpy
0.295610
Eh
Thermal correction to Gibbs Free Energy
0.215848
Eh
Sum of electronic and zero-point Energies
-2145.765771
Eh
Sum of electronic and thermal Energies
-2145.742743
Eh
Sum of electronic and thermal Enthalpies
-2145.741799
Eh
Sum of electronic and thermal Free Energies
-2145.821561
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.3530
22.0434
32.0693
41.0440
53.8091
59.7569
67.7722
76.1287
86.0191
117.9512
128.8974
151.1032
173.4600
183.9484
210.7340
245.9020
252.5816
284.6723
299.1612
301.2176
312.6414
356.7186
371.5715
387.9984
398.9252
407.2360
433.8307
436.1137
477.2919
480.7975
490.6532
519.7418
524.7167
527.3597
530.3116
549.9160
583.7960
602.2057
625.3781
661.0212
663.5631
684.2691
721.1106
727.7983
751.5520
768.7162
786.9557
821.1306
828.0222
846.0808
862.2323
913.4064
918.1631
930.9360
931.3071
952.6054
977.0433
1019.0696
1024.7216
1030.7330
1052.0013
1078.3719
1085.1300
1088.7632
1133.5340
1138.2924
1175.8242
1189.9097
1220.9183
1246.9666
1264.9134
1277.6919
1286.4162
1307.6177
1323.9980
1327.0506
1328.6996
1348.0164
1364.8208
1377.2702
1395.0970
1401.4828
1419.3727
1446.2451
1461.8371
1469.2159
1482.1953
1504.9329
1555.5263
1571.5906
1588.6542
1598.8217
1613.0758
1668.3215
2995.3165
3007.5727
3027.2659
3075.8695
3089.5524
3093.8469
3095.8617
3104.9902
3142.3823
3144.9286
3153.5306
3164.1929
3177.7597
3525.5629
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.9125
2.3213
0.5136
11.1684
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-166.4693
-158.2339
-159.1933
-2.5063
3.9719
-1.7201
Report data
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