GENERAL INFO

Title: 000235627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClN3O5
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: -1268.37836561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5336 1.0470 1.9500 5.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2254 -119.0030 -96.7240 12.2013 1.6046 5.9034

JOB |

Energies

Energy Value Units
SCF Done: -1268.37837900 Eh
Zero-point correction 0.117477 Eh
Thermal correction to Energy 0.131732 Eh
Thermal correction to Enthalpy 0.132677 Eh
Thermal correction to Gibbs Free Energy 0.074104 Eh
Sum of electronic and zero-point Energies -1268.260902 Eh
Sum of electronic and thermal Energies -1268.246647 Eh
Sum of electronic and thermal Enthalpies -1268.245702 Eh
Sum of electronic and thermal Free Energies -1268.304275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5297 1.7676 1.3443 5.0448

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5728 -114.6862 -97.3320 15.0050 0.7804 4.0484

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