GENERAL INFO

Title: 000007220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3
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: -395.340167623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5906 0.0000 0.0002 0.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1622 -52.6819 -54.9101 0.0009 0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -395.340167624 Eh
Zero-point correction 0.104250 Eh
Thermal correction to Energy 0.110178 Eh
Thermal correction to Enthalpy 0.111123 Eh
Thermal correction to Gibbs Free Energy 0.074089 Eh
Sum of electronic and zero-point Energies -395.235918 Eh
Sum of electronic and thermal Energies -395.229989 Eh
Sum of electronic and thermal Enthalpies -395.229045 Eh
Sum of electronic and thermal Free Energies -395.266078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5906 0.0000 0.0002 0.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1442 -52.6819 -54.9101 0.0000 -0.0006 0.0000

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