GENERAL INFO

Title: 000163671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 4 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: -1215.87642865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0894 5.7497 -0.0025 6.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7182 -117.2568 -111.3226 -17.5905 0.4726 -4.8905

JOB |

Energies

Energy Value Units
SCF Done: -1215.87643054 Eh
Zero-point correction 0.190906 Eh
Thermal correction to Energy 0.207327 Eh
Thermal correction to Enthalpy 0.208272 Eh
Thermal correction to Gibbs Free Energy 0.144173 Eh
Sum of electronic and zero-point Energies -1215.685524 Eh
Sum of electronic and thermal Energies -1215.669103 Eh
Sum of electronic and thermal Enthalpies -1215.668159 Eh
Sum of electronic and thermal Free Energies -1215.732257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1655 -5.7055 0.4286 6.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9089 -116.9713 -112.1369 -19.0651 0.8173 5.5290

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