GENERAL INFO

Title: 000238012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4ClN3
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: -778.644960208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1098 -2.9666 0.1710 5.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7790 -47.0520 -55.1609 5.1175 -0.2794 -0.3903

JOB |

Energies

Energy Value Units
SCF Done: -778.644950278 Eh
Zero-point correction 0.082204 Eh
Thermal correction to Energy 0.088996 Eh
Thermal correction to Enthalpy 0.089940 Eh
Thermal correction to Gibbs Free Energy 0.050745 Eh
Sum of electronic and zero-point Energies -778.562747 Eh
Sum of electronic and thermal Energies -778.555954 Eh
Sum of electronic and thermal Enthalpies -778.555010 Eh
Sum of electronic and thermal Free Energies -778.594206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6786 -3.4914 0.0013 5.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2962 -46.7351 -55.1813 -4.9806 -0.0015 -0.0084

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