GENERAL INFO

Title: 000148150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 2
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: -832.754919808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3293 -3.5048 1.4786 7.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7444 -104.7744 -101.4029 2.2418 -0.5415 -2.9918

JOB |

Energies

Energy Value Units
SCF Done: -832.754908910 Eh
Zero-point correction 0.224815 Eh
Thermal correction to Energy 0.241712 Eh
Thermal correction to Enthalpy 0.242657 Eh
Thermal correction to Gibbs Free Energy 0.176377 Eh
Sum of electronic and zero-point Energies -832.530094 Eh
Sum of electronic and thermal Energies -832.513197 Eh
Sum of electronic and thermal Enthalpies -832.512252 Eh
Sum of electronic and thermal Free Energies -832.578532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3352 3.7593 0.5138 7.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1012 -101.3040 -105.2649 -2.0563 -0.4051 -3.2406

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