GENERAL INFO

Title: 000153611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4
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: -720.661769687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1583 -3.9927 -1.0931 4.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9394 -88.8293 -104.9266 -2.1311 -0.7564 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -720.661763142 Eh
Zero-point correction 0.227024 Eh
Thermal correction to Energy 0.241040 Eh
Thermal correction to Enthalpy 0.241985 Eh
Thermal correction to Gibbs Free Energy 0.186094 Eh
Sum of electronic and zero-point Energies -720.434739 Eh
Sum of electronic and thermal Energies -720.420723 Eh
Sum of electronic and thermal Enthalpies -720.419779 Eh
Sum of electronic and thermal Free Energies -720.475669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1740 -3.9621 1.1840 4.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0349 -88.6222 -105.0157 1.8953 -0.5612 -0.2711

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