GENERAL INFO

Title: 000267491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN3O4
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: -1385.92964983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7193 0.6269 0.5004 3.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1559 -139.9801 -126.4832 -11.7421 -8.2722 -7.7869

JOB |

Energies

Energy Value Units
SCF Done: -1385.92965150 Eh
Zero-point correction 0.186111 Eh
Thermal correction to Energy 0.203567 Eh
Thermal correction to Enthalpy 0.204511 Eh
Thermal correction to Gibbs Free Energy 0.136930 Eh
Sum of electronic and zero-point Energies -1385.743541 Eh
Sum of electronic and thermal Energies -1385.726085 Eh
Sum of electronic and thermal Enthalpies -1385.725141 Eh
Sum of electronic and thermal Free Energies -1385.792721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7074 0.8536 -0.0196 3.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6069 -142.6436 -123.0615 16.3035 -0.0144 0.0023

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