GENERAL INFO

Title: 000275295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192053
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: -873.192447850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4698 -1.0424 0.3000 7.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2915 -57.4059 -67.4902 0.7948 1.4669 -1.0323

JOB |

Energies

Energy Value Units
SCF Done: -873.192449555 Eh
Zero-point correction 0.125709 Eh
Thermal correction to Energy 0.135686 Eh
Thermal correction to Enthalpy 0.136631 Eh
Thermal correction to Gibbs Free Energy 0.090650 Eh
Sum of electronic and zero-point Energies -873.066741 Eh
Sum of electronic and thermal Energies -873.056763 Eh
Sum of electronic and thermal Enthalpies -873.055819 Eh
Sum of electronic and thermal Free Energies -873.101799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4246 -1.3533 -0.1402 7.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1489 -57.3726 -67.2602 1.0300 1.4174 -1.1886

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