GENERAL INFO

Title: 000153264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 3 N 2 O 1 S 1
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: -2307.90278910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1967 3.5751 -0.2353 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6983 -133.8203 -120.6845 -2.3207 -0.8675 2.7051

JOB |

Energies

Energy Value Units
SCF Done: -2307.90275735 Eh
Zero-point correction 0.124793 Eh
Thermal correction to Energy 0.139837 Eh
Thermal correction to Enthalpy 0.140781 Eh
Thermal correction to Gibbs Free Energy 0.080117 Eh
Sum of electronic and zero-point Energies -2307.777964 Eh
Sum of electronic and thermal Energies -2307.762920 Eh
Sum of electronic and thermal Enthalpies -2307.761976 Eh
Sum of electronic and thermal Free Energies -2307.822640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6905 3.0712 0.0143 4.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6688 -135.8678 -120.3289 1.6418 -0.0520 0.0123

Report data Creative Commons License
This HTML file Creative Commons License