GENERAL INFO

Title: 000259611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClN2O4
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: -1103.68932518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3877 0.5997 0.9658 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7304 -79.6857 -88.5118 0.1928 2.9665 -4.3033

JOB |

Energies

Energy Value Units
SCF Done: -1103.68930195 Eh
Zero-point correction 0.160602 Eh
Thermal correction to Energy 0.174502 Eh
Thermal correction to Enthalpy 0.175446 Eh
Thermal correction to Gibbs Free Energy 0.116260 Eh
Sum of electronic and zero-point Energies -1103.528700 Eh
Sum of electronic and thermal Energies -1103.514800 Eh
Sum of electronic and thermal Enthalpies -1103.513856 Eh
Sum of electronic and thermal Free Energies -1103.573042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3269 -0.5746 1.1709 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3582 -80.1728 -88.1711 -0.5720 -3.4887 4.5992

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