GENERAL INFO
Title:
000053858
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35084
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 11 F 1 N 4 O 2 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:
-1367.94787896
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.6769
-1.6582
-5.3025
7.9431
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.6055
-157.1898
-121.2178
0.8226
-0.6493
11.7211
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1367.94785615
Eh
Zero-point correction
0.223501
Eh
Thermal correction to Energy
0.243625
Eh
Thermal correction to Enthalpy
0.244569
Eh
Thermal correction to Gibbs Free Energy
0.170151
Eh
Sum of electronic and zero-point Energies
-1367.724355
Eh
Sum of electronic and thermal Energies
-1367.704231
Eh
Sum of electronic and thermal Enthalpies
-1367.703287
Eh
Sum of electronic and thermal Free Energies
-1367.777705
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.7033
18.2637
21.3985
29.7364
46.6589
65.2672
96.9246
110.0191
125.2213
135.3960
158.1044
168.9273
184.0531
192.8821
244.2352
287.0817
303.9657
322.4131
337.1670
365.2028
387.6479
393.8972
411.0246
416.7299
430.3963
475.0282
482.6657
520.5924
590.5866
618.5269
630.5065
667.1480
677.6173
694.2860
696.6518
727.2617
734.4174
754.5572
799.9673
821.2816
828.7778
835.1020
888.3671
937.2612
955.5468
959.9485
966.7771
987.7169
1005.4397
1021.5086
1049.3911
1111.2781
1135.3320
1144.6037
1158.7675
1186.7084
1202.1130
1210.2826
1221.2457
1237.2663
1286.7275
1293.4390
1324.7382
1332.2488
1360.5117
1369.3657
1393.3995
1401.8042
1413.7915
1443.0895
1447.4328
1454.1853
1463.5796
1470.7415
1497.9833
1518.9317
1603.4253
1615.4357
2198.7763
2987.3103
2998.4399
3034.2156
3059.9389
3065.5461
3113.0650
3126.0659
3131.4627
3140.4666
3177.6953
3179.9165
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7352
-0.0265
5.4960
7.9434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-152.3635
-160.1925
-119.0671
-0.7702
0.3494
-5.6937
Report data
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