GENERAL INFO

Title: 000096652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1042.99880381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4321 -0.8872 0.0007 6.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8353 -79.5845 -81.4530 3.9350 -0.0040 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1042.99878544 Eh
Zero-point correction 0.107757 Eh
Thermal correction to Energy 0.117827 Eh
Thermal correction to Enthalpy 0.118772 Eh
Thermal correction to Gibbs Free Energy 0.070898 Eh
Sum of electronic and zero-point Energies -1042.891028 Eh
Sum of electronic and thermal Energies -1042.880958 Eh
Sum of electronic and thermal Enthalpies -1042.880014 Eh
Sum of electronic and thermal Free Energies -1042.927888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4802 -0.4063 0.0007 6.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8831 -79.1207 -81.4531 4.1298 -0.0044 -0.0006

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