GENERAL INFO

Title: 000030591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 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: -833.939343065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6519 2.2770 -0.0571 4.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1880 -48.4348 -59.4305 -1.2645 0.1115 0.1076

JOB |

Energies

Energy Value Units
SCF Done: -833.939355814 Eh
Zero-point correction 0.097260 Eh
Thermal correction to Energy 0.104856 Eh
Thermal correction to Enthalpy 0.105801 Eh
Thermal correction to Gibbs Free Energy 0.064530 Eh
Sum of electronic and zero-point Energies -833.842096 Eh
Sum of electronic and thermal Energies -833.834499 Eh
Sum of electronic and thermal Enthalpies -833.833555 Eh
Sum of electronic and thermal Free Energies -833.874825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7975 2.0253 0.0631 4.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4251 -48.6204 -59.4293 2.9001 0.1240 -0.1197

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