GENERAL INFO

Title: 000220782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N6O2
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: -980.227149966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4566 2.2648 0.0532 10.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4174 -112.8874 -123.0956 5.8594 0.2747 0.2953

JOB |

Energies

Energy Value Units
SCF Done: -980.227165920 Eh
Zero-point correction 0.243889 Eh
Thermal correction to Energy 0.262166 Eh
Thermal correction to Enthalpy 0.263110 Eh
Thermal correction to Gibbs Free Energy 0.195799 Eh
Sum of electronic and zero-point Energies -979.983277 Eh
Sum of electronic and thermal Energies -979.965000 Eh
Sum of electronic and thermal Enthalpies -979.964056 Eh
Sum of electronic and thermal Free Energies -980.031367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4175 -2.4394 0.0117 10.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2069 -112.5521 -123.1040 -5.7098 -0.0009 0.0396

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