GENERAL INFO

Title: 000292465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H2ClN3
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: -815.442314566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6348 1.0511 0.0000 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0165 -61.3733 -57.1660 7.8342 0.0026 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -815.442346523 Eh
Zero-point correction 0.062878 Eh
Thermal correction to Energy 0.070170 Eh
Thermal correction to Enthalpy 0.071114 Eh
Thermal correction to Gibbs Free Energy 0.030114 Eh
Sum of electronic and zero-point Energies -815.379469 Eh
Sum of electronic and thermal Energies -815.372176 Eh
Sum of electronic and thermal Enthalpies -815.371232 Eh
Sum of electronic and thermal Free Energies -815.412232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6024 -1.1850 0.0000 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8377 -68.3302 -57.1663 5.4529 0.0023 -0.0010

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