GENERAL INFO

Title: 000068754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1488.36278794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5079 -0.3038 1.1732 5.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9232 -101.1792 -104.8461 -0.7010 -4.0403 5.3560

JOB |

Energies

Energy Value Units
SCF Done: -1488.36275344 Eh
Zero-point correction 0.206721 Eh
Thermal correction to Energy 0.222627 Eh
Thermal correction to Enthalpy 0.223571 Eh
Thermal correction to Gibbs Free Energy 0.160604 Eh
Sum of electronic and zero-point Energies -1488.156032 Eh
Sum of electronic and thermal Energies -1488.140127 Eh
Sum of electronic and thermal Enthalpies -1488.139182 Eh
Sum of electronic and thermal Free Energies -1488.202149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5426 -0.3144 -0.9916 5.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0444 -100.2285 -105.2804 4.5097 2.5645 5.4096

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