GENERAL INFO

Title: 000219133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5ClN2O3
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: -1140.19806384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2700 -5.4811 0.0028 8.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5751 -82.9343 -92.7218 7.3582 -0.0116 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1140.19804778 Eh
Zero-point correction 0.129057 Eh
Thermal correction to Energy 0.140179 Eh
Thermal correction to Enthalpy 0.141123 Eh
Thermal correction to Gibbs Free Energy 0.091111 Eh
Sum of electronic and zero-point Energies -1140.068991 Eh
Sum of electronic and thermal Energies -1140.057869 Eh
Sum of electronic and thermal Enthalpies -1140.056924 Eh
Sum of electronic and thermal Free Energies -1140.106937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4174 -5.3076 0.0028 8.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4221 -83.0552 -92.7214 8.4939 -0.0120 0.0013

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