GENERAL INFO

Title: 000072691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 4 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: -1290.94684851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1518 -2.6593 -0.0008 6.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3329 -107.2526 -119.3080 -2.4940 0.0019 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1290.94685304 Eh
Zero-point correction 0.195464 Eh
Thermal correction to Energy 0.211609 Eh
Thermal correction to Enthalpy 0.212553 Eh
Thermal correction to Gibbs Free Energy 0.149012 Eh
Sum of electronic and zero-point Energies -1290.751389 Eh
Sum of electronic and thermal Energies -1290.735244 Eh
Sum of electronic and thermal Enthalpies -1290.734300 Eh
Sum of electronic and thermal Free Energies -1290.797841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0627 2.8566 0.0003 6.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3470 -106.6416 -119.3077 -0.0952 -0.0017 -0.0010

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