GENERAL INFO

Title: 000264775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN4O
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: -1101.71750428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8903 2.1895 -2.8255 4.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8028 -86.3341 -94.6673 3.8454 -12.8570 -5.0983

JOB |

Energies

Energy Value Units
SCF Done: -1101.71749703 Eh
Zero-point correction 0.176074 Eh
Thermal correction to Energy 0.189540 Eh
Thermal correction to Enthalpy 0.190484 Eh
Thermal correction to Gibbs Free Energy 0.133176 Eh
Sum of electronic and zero-point Energies -1101.541423 Eh
Sum of electronic and thermal Energies -1101.527957 Eh
Sum of electronic and thermal Enthalpies -1101.527013 Eh
Sum of electronic and thermal Free Energies -1101.584321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0166 -3.3504 0.8954 4.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3728 -84.6636 -92.6329 -8.9672 7.2228 -2.3308

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