GENERAL INFO
Title:
000066610
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39390
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 14 N 4 O 13 S 2
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:
-2570.28602341
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9085
14.6988
0.3580
14.7312
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-291.8727
-205.6330
-214.0220
-23.8014
9.0822
20.4718
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2570.28601182
Eh
Zero-point correction
0.306356
Eh
Thermal correction to Energy
0.341281
Eh
Thermal correction to Enthalpy
0.342225
Eh
Thermal correction to Gibbs Free Energy
0.235855
Eh
Sum of electronic and zero-point Energies
-2569.979656
Eh
Sum of electronic and thermal Energies
-2569.944731
Eh
Sum of electronic and thermal Enthalpies
-2569.943787
Eh
Sum of electronic and thermal Free Energies
-2570.050157
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.3730
16.2320
24.5344
27.5180
35.8126
45.4852
47.6529
65.1251
73.7669
76.5297
86.4817
92.3622
94.4780
113.6316
133.7797
136.3210
140.0441
152.1219
157.9867
165.5080
172.1930
174.9790
182.5767
188.2545
202.3395
206.1615
223.4291
231.0749
238.6981
251.7095
258.3006
266.8168
271.2294
280.5063
300.3356
305.2298
316.9535
324.6817
336.0814
337.2461
374.3788
388.7465
398.4460
404.6507
410.7755
418.8112
424.4716
458.9609
465.8072
483.3035
523.8991
527.5072
538.8230
557.5511
570.1257
579.6730
599.5502
610.8930
627.8627
636.7717
653.7720
658.4333
699.6109
702.9991
715.6856
731.4830
741.4201
742.9273
767.5009
776.2218
788.4163
813.2056
841.5119
843.5433
851.1598
900.5172
906.2165
918.5732
937.2752
943.9470
958.9472
959.3680
963.6880
973.7153
992.3429
1025.4171
1057.3367
1085.6285
1103.2071
1109.0778
1118.3891
1132.1945
1146.4006
1152.9622
1169.2151
1179.1323
1185.4371
1205.7220
1210.1711
1226.5313
1239.9877
1268.9156
1283.1652
1355.6390
1361.5150
1381.6608
1394.0240
1414.7547
1418.1247
1430.2669
1440.1694
1453.4404
1468.0625
1468.3030
1469.8793
1477.0714
1487.4078
1501.2883
1523.4109
1583.0037
1587.0328
1595.6055
1602.4995
1654.0922
2985.0295
2999.4071
3083.9773
3115.7895
3143.3369
3144.7332
3149.1829
3170.1914
3173.6844
3187.3731
3373.8601
3471.0382
3480.9136
3484.1058
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7105
14.6961
0.7258
14.7312
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-291.2273
-195.3809
-216.9318
24.3184
10.6607
-18.7227
Report data
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