GENERAL INFO

Title: 000243018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4ClN3O4
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: -1155.18235912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0715 -6.7246 -0.0014 7.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1330 -82.6351 -85.5086 7.8462 -0.0032 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1155.18236697 Eh
Zero-point correction 0.108316 Eh
Thermal correction to Energy 0.119480 Eh
Thermal correction to Enthalpy 0.120424 Eh
Thermal correction to Gibbs Free Energy 0.070406 Eh
Sum of electronic and zero-point Energies -1155.074051 Eh
Sum of electronic and thermal Energies -1155.062887 Eh
Sum of electronic and thermal Enthalpies -1155.061943 Eh
Sum of electronic and thermal Free Energies -1155.111961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0947 -7.0896 0.0014 7.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9542 -82.8754 -85.5087 -5.4978 -0.0027 0.0028

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