GENERAL INFO

Title: 000270782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3
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: -472.662610221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1693 -3.9225 0.4588 7.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8548 -51.8692 -67.4721 -9.2193 0.6888 -0.2664

JOB |

Energies

Energy Value Units
SCF Done: -472.662608228 Eh
Zero-point correction 0.135745 Eh
Thermal correction to Energy 0.145222 Eh
Thermal correction to Enthalpy 0.146166 Eh
Thermal correction to Gibbs Free Energy 0.100189 Eh
Sum of electronic and zero-point Energies -472.526864 Eh
Sum of electronic and thermal Energies -472.517386 Eh
Sum of electronic and thermal Enthalpies -472.516442 Eh
Sum of electronic and thermal Free Energies -472.562419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1642 3.8896 0.7284 7.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0260 -52.1275 -67.6033 -9.4078 -1.6628 0.0883

Report data Creative Commons License
This HTML file Creative Commons License