GENERAL INFO

Title: 000146697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 3 O 2
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: -1083.50871817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6114 -1.6647 -0.0014 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8262 -93.6275 -89.5292 -0.8322 -0.0086 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1083.50873401 Eh
Zero-point correction 0.156100 Eh
Thermal correction to Energy 0.169295 Eh
Thermal correction to Enthalpy 0.170239 Eh
Thermal correction to Gibbs Free Energy 0.114973 Eh
Sum of electronic and zero-point Energies -1083.352634 Eh
Sum of electronic and thermal Energies -1083.339439 Eh
Sum of electronic and thermal Enthalpies -1083.338495 Eh
Sum of electronic and thermal Free Energies -1083.393761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7927 1.5868 0.0014 1.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3250 -93.2823 -89.5303 0.5732 0.0084 -0.0045

Report data Creative Commons License
This HTML file Creative Commons License