GENERAL INFO

Title: 000262118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9ClN4O4
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: -1289.06349252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6637 -7.6518 0.0044 9.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7541 -98.8832 -104.6494 -6.7521 -0.0017 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1289.06349404 Eh
Zero-point correction 0.180423 Eh
Thermal correction to Energy 0.196269 Eh
Thermal correction to Enthalpy 0.197213 Eh
Thermal correction to Gibbs Free Energy 0.134930 Eh
Sum of electronic and zero-point Energies -1288.883071 Eh
Sum of electronic and thermal Energies -1288.867225 Eh
Sum of electronic and thermal Enthalpies -1288.866281 Eh
Sum of electronic and thermal Free Energies -1288.928565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9177 -7.4568 0.0001 9.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6493 -95.9245 -104.6491 5.0938 -0.0044 0.0056

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