GENERAL INFO

Title: 000119254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Cl 5 O 4 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: -3227.15321873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2263 -1.4618 1.4790 4.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2694 -129.4705 -135.9242 5.8423 -3.4084 -2.2485

JOB |

Energies

Energy Value Units
SCF Done: -3227.15321816 Eh
Zero-point correction 0.062614 Eh
Thermal correction to Energy 0.080574 Eh
Thermal correction to Enthalpy 0.081519 Eh
Thermal correction to Gibbs Free Energy 0.013289 Eh
Sum of electronic and zero-point Energies -3227.090604 Eh
Sum of electronic and thermal Energies -3227.072644 Eh
Sum of electronic and thermal Enthalpies -3227.071700 Eh
Sum of electronic and thermal Free Energies -3227.139929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2934 1.4681 -1.2628 4.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0440 -128.0533 -136.6480 -5.4091 2.6200 -0.9760

Report data Creative Commons License
This HTML file Creative Commons License