GENERAL INFO

Title: 000260566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN4O
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: -1063.63529776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0964 -2.1342 -0.0010 2.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8195 -84.8492 -90.6798 -13.0863 -0.0027 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1063.63528350 Eh
Zero-point correction 0.168562 Eh
Thermal correction to Energy 0.181661 Eh
Thermal correction to Enthalpy 0.182605 Eh
Thermal correction to Gibbs Free Energy 0.127745 Eh
Sum of electronic and zero-point Energies -1063.466722 Eh
Sum of electronic and thermal Energies -1063.453623 Eh
Sum of electronic and thermal Enthalpies -1063.452678 Eh
Sum of electronic and thermal Free Energies -1063.507539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1772 2.1289 -0.0006 2.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8429 -85.2150 -90.6798 13.5577 -0.0044 -0.0051

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