GENERAL INFO
Title:
000112478
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88051
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 14 Cl 1 N 5 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2047.94511386
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5577
-3.1337
1.1349
4.2012
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-276.2658
-165.8830
-160.3935
-4.3061
-8.0948
9.2403
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2047.94507608
Eh
Zero-point correction
0.276551
Eh
Thermal correction to Energy
0.301888
Eh
Thermal correction to Enthalpy
0.302832
Eh
Thermal correction to Gibbs Free Energy
0.215962
Eh
Sum of electronic and zero-point Energies
-2047.668526
Eh
Sum of electronic and thermal Energies
-2047.643189
Eh
Sum of electronic and thermal Enthalpies
-2047.642244
Eh
Sum of electronic and thermal Free Energies
-2047.729114
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.8666
15.3767
17.3568
33.2482
43.0790
52.1473
61.5331
68.9306
80.8836
90.0597
121.6704
161.3312
163.4670
165.6982
170.0105
173.5215
202.2051
224.5553
230.6807
258.1955
261.9006
265.8953
288.7540
300.4455
309.6772
335.8453
353.0338
368.8134
408.8885
432.9428
441.3291
452.4483
465.2048
481.9281
529.6209
533.3015
539.0093
558.4839
570.1762
603.3209
626.1017
649.2845
688.8679
696.4569
699.8054
712.8230
743.8377
773.2606
786.1402
806.2992
841.4955
844.0064
853.5881
860.0964
873.4262
911.2496
922.5932
933.4598
951.3710
975.3328
992.7903
999.8006
1008.2946
1028.0660
1037.9543
1047.9869
1075.2328
1081.3103
1087.1583
1097.5752
1129.3694
1169.1932
1181.0090
1185.5407
1196.8356
1204.6161
1205.6675
1240.3778
1245.9670
1247.8816
1274.8970
1307.8023
1334.3403
1341.7252
1362.7892
1375.6629
1387.4006
1396.4228
1403.3042
1405.3145
1413.6973
1426.7263
1444.8785
1452.7437
1455.3785
1457.4614
1575.9559
1577.7404
1590.2272
1659.3971
2980.1550
2983.6601
3016.7005
3035.1712
3058.5871
3062.0818
3069.1732
3086.7320
3115.7308
3162.8356
3166.5323
3172.9820
3190.3734
3192.1101
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5549
1.2353
3.0975
4.2010
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-273.3931
-156.1871
-172.7655
-17.4623
5.8961
-2.4823
Report data
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