GENERAL INFO

Title: 000073140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 O 1 S 2
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: -1771.12672962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3954 0.5808 -1.0965 1.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7542 -112.2892 -110.9212 -8.5885 2.5851 11.6520

JOB |

Energies

Energy Value Units
SCF Done: -1771.12672886 Eh
Zero-point correction 0.156785 Eh
Thermal correction to Energy 0.171180 Eh
Thermal correction to Enthalpy 0.172124 Eh
Thermal correction to Gibbs Free Energy 0.113373 Eh
Sum of electronic and zero-point Energies -1770.969944 Eh
Sum of electronic and thermal Energies -1770.955549 Eh
Sum of electronic and thermal Enthalpies -1770.954604 Eh
Sum of electronic and thermal Free Energies -1771.013356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3030 -0.9691 0.9225 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4122 -116.4164 -104.5122 10.5456 -1.0641 8.9003

Report data Creative Commons License
This HTML file Creative Commons License