GENERAL INFO

Title: 000235446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClN4
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: -873.199240422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6071 0.5941 -0.0115 4.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7209 -51.0642 -68.5266 8.5853 0.1338 0.1541

JOB |

Energies

Energy Value Units
SCF Done: -873.199268154 Eh
Zero-point correction 0.126410 Eh
Thermal correction to Energy 0.136354 Eh
Thermal correction to Enthalpy 0.137298 Eh
Thermal correction to Gibbs Free Energy 0.090703 Eh
Sum of electronic and zero-point Energies -873.072858 Eh
Sum of electronic and thermal Energies -873.062914 Eh
Sum of electronic and thermal Enthalpies -873.061970 Eh
Sum of electronic and thermal Free Energies -873.108565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6122 -0.5553 0.0012 4.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3595 -47.9251 -68.5288 3.9356 -0.0006 -0.0115

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