GENERAL INFO

Title: 000250713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClN3O
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: -967.873788457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6762 1.6188 0.0000 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2479 -81.1552 -75.8883 -0.7922 0.0003 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -967.873817473 Eh
Zero-point correction 0.102423 Eh
Thermal correction to Energy 0.111278 Eh
Thermal correction to Enthalpy 0.112222 Eh
Thermal correction to Gibbs Free Energy 0.067695 Eh
Sum of electronic and zero-point Energies -967.771395 Eh
Sum of electronic and thermal Energies -967.762540 Eh
Sum of electronic and thermal Enthalpies -967.761595 Eh
Sum of electronic and thermal Free Energies -967.806123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3883 -2.4093 0.0000 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1252 -81.3530 -75.8898 1.4748 -0.0004 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License