GENERAL INFO

Title: 000270006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN4
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: -948.023221477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0130 2.5191 0.0068 4.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3161 -67.2387 -77.8255 -4.9395 -0.0331 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -948.023221330 Eh
Zero-point correction 0.113700 Eh
Thermal correction to Energy 0.122228 Eh
Thermal correction to Enthalpy 0.123172 Eh
Thermal correction to Gibbs Free Energy 0.079057 Eh
Sum of electronic and zero-point Energies -947.909522 Eh
Sum of electronic and thermal Energies -947.900993 Eh
Sum of electronic and thermal Enthalpies -947.900049 Eh
Sum of electronic and thermal Free Energies -947.944165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0036 2.5340 -0.0068 4.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0896 -67.2810 -77.8255 6.2834 -0.0361 -0.0170

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