GENERAL INFO

Title: 000190421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 5 O 2
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: -1192.81356106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8649 3.8586 0.0009 11.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0594 -94.2545 -102.4815 0.5260 0.0075 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1192.81356911 Eh
Zero-point correction 0.165372 Eh
Thermal correction to Energy 0.180072 Eh
Thermal correction to Enthalpy 0.181017 Eh
Thermal correction to Gibbs Free Energy 0.121860 Eh
Sum of electronic and zero-point Energies -1192.648197 Eh
Sum of electronic and thermal Energies -1192.633497 Eh
Sum of electronic and thermal Enthalpies -1192.632553 Eh
Sum of electronic and thermal Free Energies -1192.691709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6509 -4.4155 -0.0010 11.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8199 -95.4843 -102.4815 -0.0828 -0.0095 0.0017

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