GENERAL INFO
Title:
000108478
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85957
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 15 N 5 O 4
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:
-1191.73760094
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.6961
-0.9800
-1.5271
2.4837
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.1536
-148.9233
-149.5545
3.1968
4.6494
15.4370
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1191.73763491
Eh
Zero-point correction
0.292487
Eh
Thermal correction to Energy
0.316037
Eh
Thermal correction to Enthalpy
0.316981
Eh
Thermal correction to Gibbs Free Energy
0.235558
Eh
Sum of electronic and zero-point Energies
-1191.445148
Eh
Sum of electronic and thermal Energies
-1191.421598
Eh
Sum of electronic and thermal Enthalpies
-1191.420653
Eh
Sum of electronic and thermal Free Energies
-1191.502077
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.9875
23.5153
28.3322
44.1821
46.2107
47.8767
63.4749
66.2121
84.0805
92.2512
104.9919
133.8281
145.9028
156.5629
183.2955
205.0458
217.6972
237.2678
266.8050
285.3018
316.3156
335.3887
353.4908
370.8631
382.2038
400.7978
412.7080
419.1938
450.5189
465.6442
505.4556
515.9850
555.8459
559.1181
591.8793
610.3883
617.2469
657.4516
666.9363
677.5626
723.2924
737.8618
745.4064
766.1304
783.3154
784.2254
826.6648
832.6298
845.3248
875.0830
904.5311
907.3250
913.0440
931.5429
943.7859
960.8526
965.4597
978.5597
1003.1599
1006.5131
1016.8046
1030.5814
1039.4799
1049.4185
1066.5457
1089.1535
1146.8800
1164.8503
1168.9637
1180.7952
1188.7802
1204.6562
1222.8755
1229.7784
1255.1870
1269.0426
1274.9940
1294.3749
1345.2060
1346.1414
1369.8053
1372.5989
1402.4592
1412.0680
1418.3436
1437.1395
1439.2918
1445.9735
1446.9170
1468.8639
1472.7443
1480.3256
1509.1735
1566.5099
1574.4732
1582.0710
1614.3541
1616.3556
1626.4854
2930.0922
2983.5593
2985.1447
3063.5929
3070.5411
3096.8358
3126.2887
3137.3549
3137.5367
3148.8261
3165.0150
3169.6053
3174.4614
3203.6003
3403.5457
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.7195
-0.6833
-1.6562
2.4833
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.2909
-149.5008
-147.4379
-4.7646
9.8230
14.5020
Report data
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