GENERAL INFO

Title: 000281164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O4
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: -983.040460399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1241 9.1848 4.8937 10.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4065 -116.9729 -114.2081 -22.3336 -12.2175 -2.0126

JOB |

Energies

Energy Value Units
SCF Done: -983.040425305 Eh
Zero-point correction 0.232305 Eh
Thermal correction to Energy 0.251922 Eh
Thermal correction to Enthalpy 0.252866 Eh
Thermal correction to Gibbs Free Energy 0.181693 Eh
Sum of electronic and zero-point Energies -982.808120 Eh
Sum of electronic and thermal Energies -982.788504 Eh
Sum of electronic and thermal Enthalpies -982.787560 Eh
Sum of electronic and thermal Free Energies -982.858732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1623 10.3545 1.0435 10.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1324 -117.6097 -114.4135 23.6261 7.3917 -4.3474

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