GENERAL INFO

Title: 000068784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 1 N 5 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: -1381.95769211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8576 -3.3828 -0.0022 3.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3525 -135.0530 -126.3636 -6.5840 -0.0073 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1381.95769283 Eh
Zero-point correction 0.174962 Eh
Thermal correction to Energy 0.190467 Eh
Thermal correction to Enthalpy 0.191411 Eh
Thermal correction to Gibbs Free Energy 0.130817 Eh
Sum of electronic and zero-point Energies -1381.782731 Eh
Sum of electronic and thermal Energies -1381.767226 Eh
Sum of electronic and thermal Enthalpies -1381.766282 Eh
Sum of electronic and thermal Free Energies -1381.826875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8326 -3.3890 0.0022 3.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2059 -133.7471 -126.3637 6.0211 -0.0072 -0.0030

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