GENERAL INFO

Title: 000286754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6ClN3
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: -817.907129092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4074 3.0536 -0.1664 4.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5670 -46.7687 -61.2892 3.0704 0.2637 0.1397

JOB |

Energies

Energy Value Units
SCF Done: -817.907140887 Eh
Zero-point correction 0.109035 Eh
Thermal correction to Energy 0.117716 Eh
Thermal correction to Enthalpy 0.118661 Eh
Thermal correction to Gibbs Free Energy 0.074731 Eh
Sum of electronic and zero-point Energies -817.798106 Eh
Sum of electronic and thermal Energies -817.789424 Eh
Sum of electronic and thermal Enthalpies -817.788480 Eh
Sum of electronic and thermal Free Energies -817.832410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8350 -3.5954 0.0125 4.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1638 -46.2686 -61.2672 -1.4323 0.0201 0.0149

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