GENERAL INFO

Title: 000209165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 2 N 4
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: -1449.11109641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6190 0.1060 -1.0304 6.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7403 -100.5167 -94.2625 0.0814 -0.8719 -0.7917

JOB |

Energies

Energy Value Units
SCF Done: -1449.11117870 Eh
Zero-point correction 0.180381 Eh
Thermal correction to Energy 0.192882 Eh
Thermal correction to Enthalpy 0.193827 Eh
Thermal correction to Gibbs Free Energy 0.140277 Eh
Sum of electronic and zero-point Energies -1448.930798 Eh
Sum of electronic and thermal Energies -1448.918296 Eh
Sum of electronic and thermal Enthalpies -1448.917352 Eh
Sum of electronic and thermal Free Energies -1448.970901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6808 -0.0038 0.4974 6.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5389 -100.6134 -93.9772 -0.0033 0.1714 0.0102

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