GENERAL INFO

Title: 000067508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41221
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: -395.348707104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4645 -0.7468 -0.0002 3.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3193 -51.9559 -54.6518 -0.8213 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -395.348707333 Eh
Zero-point correction 0.103596 Eh
Thermal correction to Energy 0.109498 Eh
Thermal correction to Enthalpy 0.110442 Eh
Thermal correction to Gibbs Free Energy 0.073466 Eh
Sum of electronic and zero-point Energies -395.245112 Eh
Sum of electronic and thermal Energies -395.239210 Eh
Sum of electronic and thermal Enthalpies -395.238266 Eh
Sum of electronic and thermal Free Energies -395.275241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4521 -0.8024 0.0002 3.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4323 -51.9983 -54.6518 0.7681 -0.0001 -0.0001

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