GENERAL INFO

Title: 000260068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2
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: -831.681378948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.0041 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5224 -108.4725 -107.5351 -4.5832 -0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -831.681379899 Eh
Zero-point correction 0.207183 Eh
Thermal correction to Energy 0.221987 Eh
Thermal correction to Enthalpy 0.222931 Eh
Thermal correction to Gibbs Free Energy 0.163187 Eh
Sum of electronic and zero-point Energies -831.474197 Eh
Sum of electronic and thermal Energies -831.459393 Eh
Sum of electronic and thermal Enthalpies -831.458449 Eh
Sum of electronic and thermal Free Energies -831.518193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0041 0.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5441 -108.4508 -107.5351 4.7321 -0.0012 0.0002

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