GENERAL INFO

Title: 000228460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClN3O2
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: -1043.01638525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6491 1.7884 0.0007 3.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3019 -78.5845 -81.3121 1.8600 0.0006 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1043.01637316 Eh
Zero-point correction 0.107867 Eh
Thermal correction to Energy 0.117828 Eh
Thermal correction to Enthalpy 0.118772 Eh
Thermal correction to Gibbs Free Energy 0.071573 Eh
Sum of electronic and zero-point Energies -1042.908506 Eh
Sum of electronic and thermal Energies -1042.898545 Eh
Sum of electronic and thermal Enthalpies -1042.897601 Eh
Sum of electronic and thermal Free Energies -1042.944800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9385 -1.2571 0.0007 3.1961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7669 -79.9998 -81.3111 3.8593 0.0003 0.0017

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