GENERAL INFO
Title:
000110193
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89088
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 14 N 4 O 6 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:
-1760.80462491
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5765
8.0759
-1.3468
8.9345
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.1864
-174.5005
-181.3681
-24.6254
3.2873
10.0862
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1760.80454751
Eh
Zero-point correction
0.298749
Eh
Thermal correction to Energy
0.325643
Eh
Thermal correction to Enthalpy
0.326587
Eh
Thermal correction to Gibbs Free Energy
0.238232
Eh
Sum of electronic and zero-point Energies
-1760.505799
Eh
Sum of electronic and thermal Energies
-1760.478905
Eh
Sum of electronic and thermal Enthalpies
-1760.477961
Eh
Sum of electronic and thermal Free Energies
-1760.566315
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8456
20.4135
22.8383
26.7942
54.0166
58.5291
62.9913
73.4377
82.9420
111.0829
114.4988
118.2336
144.1349
153.7692
163.3390
184.6623
203.0090
219.0406
245.3782
259.1456
264.2700
277.7694
302.3181
336.2913
340.2303
344.3207
351.0918
359.3279
367.8200
390.5213
417.9426
418.9350
434.8865
439.3645
464.5703
470.5163
485.9355
497.2635
511.6247
525.0410
541.9567
557.4839
568.4184
585.7169
612.5936
630.5096
632.6937
639.4080
654.3938
672.3404
712.6692
743.8592
760.4147
769.4395
782.7857
784.3601
802.3804
826.6094
834.0841
839.4270
840.8548
850.7490
877.8104
879.0201
894.0211
957.0330
962.3561
965.7720
968.6321
983.3909
983.6176
995.6902
1008.3442
1036.1902
1046.7348
1058.7690
1059.6445
1112.9176
1118.8853
1143.8465
1152.4054
1162.6681
1175.1549
1199.1126
1235.4821
1261.5606
1271.1634
1303.2067
1308.8545
1326.4799
1336.6096
1364.4795
1369.2202
1381.4404
1425.2032
1434.3426
1439.9608
1459.8888
1490.8991
1505.8804
1526.7696
1560.3969
1572.1298
1591.2825
1611.5782
1612.4924
1615.2787
1630.4908
1653.1258
3125.0387
3125.6578
3136.3225
3165.2720
3166.6226
3167.7347
3171.0800
3173.4667
3192.6019
3445.7970
3480.5916
3512.7620
3565.1074
3702.0735
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.9387
-8.3071
1.4764
8.9344
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.0868
-166.1775
-181.8946
29.7834
-3.6277
9.7501
Report data
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