GENERAL INFO

Title: 000070305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 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: -1241.70716520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8714 -0.0002 0.1598 4.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6383 -70.5838 -83.7950 0.0008 -1.9273 0.0475

JOB |

Energies

Energy Value Units
SCF Done: -1241.70716759 Eh
Zero-point correction 0.126174 Eh
Thermal correction to Energy 0.135512 Eh
Thermal correction to Enthalpy 0.136456 Eh
Thermal correction to Gibbs Free Energy 0.089709 Eh
Sum of electronic and zero-point Energies -1241.580994 Eh
Sum of electronic and thermal Energies -1241.571656 Eh
Sum of electronic and thermal Enthalpies -1241.570711 Eh
Sum of electronic and thermal Free Energies -1241.617459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8708 0.1753 -0.0015 4.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0727 -83.8366 -70.5839 -1.2844 0.0114 0.0556

Report data Creative Commons License
This HTML file Creative Commons License