GENERAL INFO
Title:
000105958
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86566
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 13 N 4 O 5 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:
-1532.44985917
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.2688
2.1361
-0.2869
13.4427
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.5565
-123.7982
-130.5614
6.5074
-5.4985
16.1118
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1532.44984606
Eh
Zero-point correction
0.256354
Eh
Thermal correction to Energy
0.280700
Eh
Thermal correction to Enthalpy
0.281645
Eh
Thermal correction to Gibbs Free Energy
0.199649
Eh
Sum of electronic and zero-point Energies
-1532.193492
Eh
Sum of electronic and thermal Energies
-1532.169146
Eh
Sum of electronic and thermal Enthalpies
-1532.168202
Eh
Sum of electronic and thermal Free Energies
-1532.250197
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7153
22.3808
31.6569
38.8630
45.9090
69.3933
88.7699
103.2531
116.4432
124.1428
130.4484
145.9668
167.6943
179.4454
181.7913
191.4715
205.6986
209.0152
225.9830
259.5528
268.5599
281.0087
300.6442
313.7773
350.2862
355.7493
361.5222
377.3824
408.9987
414.2671
417.4798
447.3212
467.3456
487.0628
500.7042
519.7396
527.1943
564.6815
610.4919
633.4279
660.1038
673.7178
688.4255
719.6901
724.1486
742.0612
800.7693
834.6897
843.7691
849.0659
866.4208
869.2742
884.5050
919.0445
972.3005
978.8774
987.5596
992.0521
998.2232
1041.1587
1055.1089
1100.7483
1108.3893
1114.4031
1115.2452
1142.0393
1143.9722
1162.2005
1167.0316
1202.3279
1230.1586
1246.5853
1286.2716
1295.4802
1323.0209
1374.5791
1393.9190
1397.6235
1406.0954
1429.7409
1443.1533
1444.1817
1453.9110
1458.4920
1462.1961
1470.6453
1482.9195
1509.2016
1566.4696
1584.5155
1595.7796
2078.6640
2999.6974
3007.9356
3106.9405
3120.3121
3151.5828
3160.8703
3163.5011
3165.0470
3170.4426
3180.5254
3182.8230
3188.6209
3476.8661
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-14.4290
-1.9616
1.4426
14.6331
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.3708
-110.7401
-142.8463
0.1403
9.4406
0.5445
Report data
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