GENERAL INFO

Title: 000100259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 3 O 1
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: -967.841428839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5296 0.2988 -0.0131 5.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9932 -69.8203 -75.8227 -1.4464 0.0501 -0.7744

JOB |

Energies

Energy Value Units
SCF Done: -967.841436979 Eh
Zero-point correction 0.100419 Eh
Thermal correction to Energy 0.110625 Eh
Thermal correction to Enthalpy 0.111570 Eh
Thermal correction to Gibbs Free Energy 0.063321 Eh
Sum of electronic and zero-point Energies -967.741018 Eh
Sum of electronic and thermal Energies -967.730812 Eh
Sum of electronic and thermal Enthalpies -967.729867 Eh
Sum of electronic and thermal Free Energies -967.778116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5348 -0.1802 0.0025 5.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4501 -69.6785 -75.9201 -0.9195 0.0067 0.0189

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