GENERAL INFO

Title: 000118850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -1159.64820875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7280 -5.4683 -0.0001 6.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2987 -91.5112 -103.4698 1.9769 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1159.64818788 Eh
Zero-point correction 0.168781 Eh
Thermal correction to Energy 0.181952 Eh
Thermal correction to Enthalpy 0.182896 Eh
Thermal correction to Gibbs Free Energy 0.127137 Eh
Sum of electronic and zero-point Energies -1159.479407 Eh
Sum of electronic and thermal Energies -1159.466236 Eh
Sum of electronic and thermal Enthalpies -1159.465292 Eh
Sum of electronic and thermal Free Energies -1159.521051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8393 5.4114 -0.0001 6.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7523 -91.3836 -103.4695 4.4771 -0.0006 0.0001

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