GENERAL INFO

Title: 000028104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 3 O 4
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: -1233.69473011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5767 -6.0763 -1.7036 8.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2903 -103.6816 -97.6717 14.4102 7.0664 1.8800

JOB |

Energies

Energy Value Units
SCF Done: -1233.69475135 Eh
Zero-point correction 0.165076 Eh
Thermal correction to Energy 0.179642 Eh
Thermal correction to Enthalpy 0.180586 Eh
Thermal correction to Gibbs Free Energy 0.121121 Eh
Sum of electronic and zero-point Energies -1233.529676 Eh
Sum of electronic and thermal Energies -1233.515110 Eh
Sum of electronic and thermal Enthalpies -1233.514165 Eh
Sum of electronic and thermal Free Energies -1233.573630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6558 -5.9871 1.7578 8.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0325 -104.2635 -97.1972 -12.2972 5.3086 -2.6040

Report data Creative Commons License
This HTML file Creative Commons License