GENERAL INFO

Title: 000280782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176347
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: -1289.09396416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3994 -0.4606 0.0023 1.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1805 -125.7781 -104.5259 -6.4176 0.2657 0.2131

JOB |

Energies

Energy Value Units
SCF Done: -1289.09394696 Eh
Zero-point correction 0.181405 Eh
Thermal correction to Energy 0.197600 Eh
Thermal correction to Enthalpy 0.198544 Eh
Thermal correction to Gibbs Free Energy 0.136217 Eh
Sum of electronic and zero-point Energies -1288.912542 Eh
Sum of electronic and thermal Energies -1288.896347 Eh
Sum of electronic and thermal Enthalpies -1288.895403 Eh
Sum of electronic and thermal Free Energies -1288.957730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4456 0.2839 0.0073 1.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2666 -123.3699 -104.5250 -11.7550 -0.0038 0.0065

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