GENERAL INFO

Title: 000249772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3
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: -473.845932741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3779 -5.9764 -0.0650 6.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3585 -71.3991 -66.8983 -5.0050 1.3176 -1.5796

JOB |

Energies

Energy Value Units
SCF Done: -473.845910440 Eh
Zero-point correction 0.158461 Eh
Thermal correction to Energy 0.167522 Eh
Thermal correction to Enthalpy 0.168466 Eh
Thermal correction to Gibbs Free Energy 0.124041 Eh
Sum of electronic and zero-point Energies -473.687450 Eh
Sum of electronic and thermal Energies -473.678388 Eh
Sum of electronic and thermal Enthalpies -473.677444 Eh
Sum of electronic and thermal Free Energies -473.721869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9810 -6.0417 -0.3915 6.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5569 -72.8677 -66.7459 3.2229 1.5376 0.9914

Report data Creative Commons License
This HTML file Creative Commons License