GENERAL INFO

Title: 000249770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3
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: -395.332117140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4486 -3.2774 0.0010 6.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5393 -44.3645 -54.7288 -6.2919 0.0018 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -395.332119589 Eh
Zero-point correction 0.102795 Eh
Thermal correction to Energy 0.108815 Eh
Thermal correction to Enthalpy 0.109760 Eh
Thermal correction to Gibbs Free Energy 0.072564 Eh
Sum of electronic and zero-point Energies -395.229324 Eh
Sum of electronic and thermal Energies -395.223304 Eh
Sum of electronic and thermal Enthalpies -395.222360 Eh
Sum of electronic and thermal Free Energies -395.259556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3444 3.4446 0.0010 6.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4437 -44.9582 -54.7288 -6.9351 -0.0019 0.0002

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