GENERAL INFO
Title:
000104795
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86993
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 N 6 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:
-1094.94049236
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3268
2.3004
1.5797
3.6334
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.5377
-120.4841
-133.6621
6.6605
1.3008
-9.2576
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1094.94046180
Eh
Zero-point correction
0.293718
Eh
Thermal correction to Energy
0.313319
Eh
Thermal correction to Enthalpy
0.314264
Eh
Thermal correction to Gibbs Free Energy
0.244432
Eh
Sum of electronic and zero-point Energies
-1094.646744
Eh
Sum of electronic and thermal Energies
-1094.627142
Eh
Sum of electronic and thermal Enthalpies
-1094.626198
Eh
Sum of electronic and thermal Free Energies
-1094.696029
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-23.8183
16.9772
43.4797
49.2249
57.5213
72.4731
86.0822
103.5795
128.1710
156.5889
194.2017
205.4263
251.8974
255.1483
261.0751
274.5440
283.4163
305.4427
307.3616
327.3972
333.8484
356.4904
384.2602
427.4673
510.1739
518.6996
533.3837
551.8988
552.9103
559.2855
568.8324
618.9706
624.7078
637.2859
643.4909
663.9458
668.2591
697.9500
729.5794
753.2255
788.5762
797.5046
808.0500
855.1434
857.8457
877.1610
895.1881
912.1687
926.0881
927.9965
960.1434
984.7433
1009.5366
1017.4706
1040.2428
1052.7159
1059.8005
1084.1007
1107.3912
1133.2808
1147.4968
1162.9547
1185.9823
1199.1655
1216.1676
1228.0544
1234.3049
1262.3486
1270.6714
1282.4687
1292.9834
1296.0805
1312.3770
1318.4071
1329.8831
1339.9479
1354.5604
1364.5521
1378.8104
1381.1616
1388.6200
1389.4383
1428.6598
1464.4010
1469.8409
1472.7650
1481.7435
1513.5767
1537.6035
1578.7974
1629.7430
1633.5920
2983.7932
2993.3864
3013.1926
3047.0294
3059.6282
3067.4384
3075.0956
3086.3207
3098.3174
3162.6567
3198.6433
3445.5658
3497.2860
3539.3062
3608.1462
3694.5530
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.1132
2.3245
-1.8252
3.6332
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.9993
-118.5502
-134.6243
-7.2287
3.0492
7.9729
Report data
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