GENERAL INFO

Title: 000032004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 3
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: -1086.66457858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4146 -3.1366 1.5337 3.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3994 -84.7279 -101.0289 5.3250 -0.8564 1.5664

JOB |

Energies

Energy Value Units
SCF Done: -1086.66456301 Eh
Zero-point correction 0.194583 Eh
Thermal correction to Energy 0.208314 Eh
Thermal correction to Enthalpy 0.209258 Eh
Thermal correction to Gibbs Free Energy 0.152151 Eh
Sum of electronic and zero-point Energies -1086.469980 Eh
Sum of electronic and thermal Energies -1086.456249 Eh
Sum of electronic and thermal Enthalpies -1086.455305 Eh
Sum of electronic and thermal Free Energies -1086.512412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4915 -2.9544 1.8423 3.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6710 -84.8597 -101.3712 7.5023 -2.5755 0.1123

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