GENERAL INFO
Title:
000090737
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87301
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 20 H 18 N 4 O 4 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:
-2087.22650704
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0972
-0.5240
2.7394
2.7908
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-207.6470
-171.5664
-181.0859
4.9743
14.1196
-9.7254
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2087.22657578
Eh
Zero-point correction
0.354251
Eh
Thermal correction to Energy
0.381378
Eh
Thermal correction to Enthalpy
0.382322
Eh
Thermal correction to Gibbs Free Energy
0.294019
Eh
Sum of electronic and zero-point Energies
-2086.872325
Eh
Sum of electronic and thermal Energies
-2086.845198
Eh
Sum of electronic and thermal Enthalpies
-2086.844254
Eh
Sum of electronic and thermal Free Energies
-2086.932557
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5871
20.9897
30.5483
42.2241
46.9856
49.3893
53.9128
66.8021
78.9073
86.1399
104.0561
109.3421
131.2833
164.3662
169.3369
171.7529
189.8177
209.3997
226.6402
247.1824
252.9061
263.3036
276.3686
284.1763
301.0722
313.7100
333.0374
351.7165
373.2446
403.5697
406.1544
444.4144
480.7813
498.0128
505.3200
508.8218
530.4409
532.8020
554.0925
599.3618
612.6438
612.8349
614.6500
618.9573
623.7365
640.6423
645.6587
665.2776
687.7849
692.3739
709.1232
712.1349
714.4958
746.8286
751.4107
756.7386
771.0070
778.7404
784.5823
832.1258
837.3563
865.6390
914.6398
931.1886
940.0120
948.1763
958.8920
971.3722
988.1343
989.7734
990.3474
994.6973
1011.3498
1022.3211
1025.8168
1033.9570
1035.1968
1041.7636
1070.7518
1079.5132
1094.8498
1096.3685
1138.8175
1148.7801
1155.4975
1174.7818
1176.1015
1192.9574
1195.9128
1202.1979
1208.3395
1213.3567
1228.9763
1241.4818
1276.9416
1284.1627
1291.2176
1303.2083
1318.4621
1329.9685
1345.9022
1352.1559
1368.6512
1373.7904
1384.1798
1388.6654
1441.7354
1445.1491
1446.8923
1448.8463
1485.8430
1488.7654
1594.5309
1597.4761
1610.7594
1611.8756
1636.4435
1663.6008
1708.9714
1718.1940
2990.0115
3032.2258
3037.9115
3044.6421
3103.4739
3120.6391
3124.5441
3129.3213
3133.1780
3140.6780
3145.3021
3150.5171
3163.0934
3164.8494
3182.5505
3188.2653
3601.4198
3606.2276
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4573
1.8506
2.0386
2.7911
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-210.0237
-164.0240
-184.4654
1.7080
-12.2825
2.4927
Report data
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