GENERAL INFO

Title: 000086687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58408
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: -1196.64520155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6805 0.8672 0.2052 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2282 -91.0806 -98.5051 15.2276 3.7692 2.5410

JOB |

Energies

Energy Value Units
SCF Done: -1196.64517618 Eh
Zero-point correction 0.164357 Eh
Thermal correction to Energy 0.179567 Eh
Thermal correction to Enthalpy 0.180512 Eh
Thermal correction to Gibbs Free Energy 0.119522 Eh
Sum of electronic and zero-point Energies -1196.480819 Eh
Sum of electronic and thermal Energies -1196.465609 Eh
Sum of electronic and thermal Enthalpies -1196.464665 Eh
Sum of electronic and thermal Free Energies -1196.525655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7678 -0.7023 0.0168 1.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4457 -87.9607 -99.2900 -8.6118 -0.0583 0.0524

Report data Creative Commons License
This HTML file Creative Commons License