GENERAL INFO

Title: 000266731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClN3O4
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: -1232.47733299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5581 3.7714 3.2764 6.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6117 -98.4636 -99.2635 3.0961 -2.8693 0.0820

JOB |

Energies

Energy Value Units
SCF Done: -1232.47732178 Eh
Zero-point correction 0.137351 Eh
Thermal correction to Energy 0.152722 Eh
Thermal correction to Enthalpy 0.153666 Eh
Thermal correction to Gibbs Free Energy 0.092468 Eh
Sum of electronic and zero-point Energies -1232.339971 Eh
Sum of electronic and thermal Energies -1232.324599 Eh
Sum of electronic and thermal Enthalpies -1232.323655 Eh
Sum of electronic and thermal Free Energies -1232.384854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4942 -4.1879 -2.8283 6.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1343 -98.7726 -99.8373 -1.3096 5.0784 -0.1301

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