GENERAL INFO

Title: 000263718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7ClN4O
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: -1252.66676838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8621 -3.9654 -0.7793 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4648 -112.9522 -132.9635 -17.0436 13.7777 -4.0214

JOB |

Energies

Energy Value Units
SCF Done: -1252.66678808 Eh
Zero-point correction 0.170204 Eh
Thermal correction to Energy 0.187891 Eh
Thermal correction to Enthalpy 0.188835 Eh
Thermal correction to Gibbs Free Energy 0.123160 Eh
Sum of electronic and zero-point Energies -1252.496584 Eh
Sum of electronic and thermal Energies -1252.478897 Eh
Sum of electronic and thermal Enthalpies -1252.477953 Eh
Sum of electronic and thermal Free Energies -1252.543628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8192 -3.8136 -1.3643 4.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3697 -112.1022 -134.2912 -20.1569 10.2883 -0.4973

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