GENERAL INFO

Title: 000281564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClN3O4
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: -1501.43442011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 -0.9538 -0.0008 2.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1694 -159.8393 -139.5352 -17.0780 -0.0112 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -1501.43442442 Eh
Zero-point correction 0.229008 Eh
Thermal correction to Energy 0.247509 Eh
Thermal correction to Enthalpy 0.248454 Eh
Thermal correction to Gibbs Free Energy 0.181281 Eh
Sum of electronic and zero-point Energies -1501.205417 Eh
Sum of electronic and thermal Energies -1501.186915 Eh
Sum of electronic and thermal Enthalpies -1501.185971 Eh
Sum of electronic and thermal Free Energies -1501.253144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0383 1.0083 0.0001 2.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2881 -160.7886 -139.5352 16.3195 0.0002 0.0003

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