GENERAL INFO

Title: 000252965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClN5
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: -926.020588342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8457 -0.2940 -0.0003 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2113 -64.2244 -71.7166 -11.2360 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -926.020593569 Eh
Zero-point correction 0.098370 Eh
Thermal correction to Energy 0.106872 Eh
Thermal correction to Enthalpy 0.107816 Eh
Thermal correction to Gibbs Free Energy 0.064486 Eh
Sum of electronic and zero-point Energies -925.922224 Eh
Sum of electronic and thermal Energies -925.913721 Eh
Sum of electronic and thermal Enthalpies -925.912777 Eh
Sum of electronic and thermal Free Energies -925.956108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8499 0.2332 0.0003 3.8569

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1176 -64.5912 -71.7166 11.2470 -0.0007 0.0002

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