GENERAL INFO

Title: 000100730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 3 O 3
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: -1196.80476654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6970 -6.6448 -0.0003 7.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1191 -108.9635 -101.1772 -10.5365 0.0013 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1196.80475238 Eh
Zero-point correction 0.168333 Eh
Thermal correction to Energy 0.182996 Eh
Thermal correction to Enthalpy 0.183940 Eh
Thermal correction to Gibbs Free Energy 0.126246 Eh
Sum of electronic and zero-point Energies -1196.636420 Eh
Sum of electronic and thermal Energies -1196.621757 Eh
Sum of electronic and thermal Enthalpies -1196.620812 Eh
Sum of electronic and thermal Free Energies -1196.678506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0704 6.4232 -0.0003 7.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8055 -110.5321 -101.1771 -14.2828 -0.0013 0.0010

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