GENERAL INFO

Title: 000245626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2
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: -456.560667872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4091 -4.2653 -0.5688 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6253 -71.9714 -58.4247 -3.0633 -3.1153 -2.7464

JOB |

Energies

Energy Value Units
SCF Done: -456.560663673 Eh
Zero-point correction 0.146577 Eh
Thermal correction to Energy 0.155499 Eh
Thermal correction to Enthalpy 0.156443 Eh
Thermal correction to Gibbs Free Energy 0.112327 Eh
Sum of electronic and zero-point Energies -456.414087 Eh
Sum of electronic and thermal Energies -456.405164 Eh
Sum of electronic and thermal Enthalpies -456.404220 Eh
Sum of electronic and thermal Free Energies -456.448337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3263 -4.2940 0.5507 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8680 -72.5666 -58.2999 2.7950 -2.7174 2.6401

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