GENERAL INFO

Title: 000013921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 3 O 1
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: -1009.55171493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3586 1.4516 0.0129 4.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1318 -78.7008 -78.9303 11.5006 0.0759 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1009.55170431 Eh
Zero-point correction 0.173868 Eh
Thermal correction to Energy 0.186142 Eh
Thermal correction to Enthalpy 0.187086 Eh
Thermal correction to Gibbs Free Energy 0.133530 Eh
Sum of electronic and zero-point Energies -1009.377836 Eh
Sum of electronic and thermal Energies -1009.365562 Eh
Sum of electronic and thermal Enthalpies -1009.364618 Eh
Sum of electronic and thermal Free Energies -1009.418175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2934 1.6343 0.0037 4.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6758 -78.0797 -78.9305 11.8883 0.0067 0.0094

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