GENERAL INFO

Title: 000287773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O4
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: -981.791712264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3986 -0.5137 -0.4206 3.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3857 -134.5613 -119.5811 0.0588 0.5599 10.5802

JOB |

Energies

Energy Value Units
SCF Done: -981.791742071 Eh
Zero-point correction 0.213183 Eh
Thermal correction to Energy 0.229904 Eh
Thermal correction to Enthalpy 0.230848 Eh
Thermal correction to Gibbs Free Energy 0.166079 Eh
Sum of electronic and zero-point Energies -981.578559 Eh
Sum of electronic and thermal Energies -981.561838 Eh
Sum of electronic and thermal Enthalpies -981.560894 Eh
Sum of electronic and thermal Free Energies -981.625663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3526 -0.0801 0.8628 3.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1993 -138.6006 -115.2793 0.1974 1.2652 5.9099

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