GENERAL INFO

Title: 000150388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 5
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: -735.426487957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7357 -3.1185 0.0000 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7395 -85.8194 -101.5559 7.2172 -0.0004 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -735.426482066 Eh
Zero-point correction 0.192141 Eh
Thermal correction to Energy 0.205348 Eh
Thermal correction to Enthalpy 0.206292 Eh
Thermal correction to Gibbs Free Energy 0.152252 Eh
Sum of electronic and zero-point Energies -735.234341 Eh
Sum of electronic and thermal Energies -735.221134 Eh
Sum of electronic and thermal Enthalpies -735.220190 Eh
Sum of electronic and thermal Free Energies -735.274230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6859 -3.1617 0.0000 4.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3928 -86.4068 -101.5559 7.5500 -0.0007 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License