GENERAL INFO

Title: 000080133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1004.02046198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0154 -2.1038 -0.0013 8.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5300 -57.8275 -71.0319 2.3066 0.0043 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1004.02046997 Eh
Zero-point correction 0.087711 Eh
Thermal correction to Energy 0.097931 Eh
Thermal correction to Enthalpy 0.098875 Eh
Thermal correction to Gibbs Free Energy 0.050352 Eh
Sum of electronic and zero-point Energies -1003.932759 Eh
Sum of electronic and thermal Energies -1003.922539 Eh
Sum of electronic and thermal Enthalpies -1003.921595 Eh
Sum of electronic and thermal Free Energies -1003.970118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9135 -4.2407 -0.0002 8.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4317 -55.5255 -71.0328 -3.3607 0.0016 -0.0046

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