GENERAL INFO

Title: 000019933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 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: -1043.85764294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8967 -0.3835 -0.0633 5.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5713 -77.9291 -88.5195 -7.7106 -6.6404 6.2519

JOB |

Energies

Energy Value Units
SCF Done: -1043.85763870 Eh
Zero-point correction 0.181609 Eh
Thermal correction to Energy 0.195261 Eh
Thermal correction to Enthalpy 0.196205 Eh
Thermal correction to Gibbs Free Energy 0.140522 Eh
Sum of electronic and zero-point Energies -1043.676030 Eh
Sum of electronic and thermal Energies -1043.662378 Eh
Sum of electronic and thermal Enthalpies -1043.661434 Eh
Sum of electronic and thermal Free Energies -1043.717117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8829 -0.5574 -0.0800 5.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8781 -74.5477 -91.1872 -9.2787 -4.2960 0.9750

Report data Creative Commons License
This HTML file Creative Commons License