GENERAL INFO

Title: 000264697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O2S
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: -1854.75590165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2260 -1.1711 1.3022 1.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5663 -100.1972 -112.0852 1.8102 1.9801 2.3414

JOB |

Energies

Energy Value Units
SCF Done: -1854.75592846 Eh
Zero-point correction 0.176766 Eh
Thermal correction to Energy 0.193074 Eh
Thermal correction to Enthalpy 0.194018 Eh
Thermal correction to Gibbs Free Energy 0.130248 Eh
Sum of electronic and zero-point Energies -1854.579163 Eh
Sum of electronic and thermal Energies -1854.562855 Eh
Sum of electronic and thermal Enthalpies -1854.561910 Eh
Sum of electronic and thermal Free Energies -1854.625680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1663 1.2131 1.2726 1.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4662 -99.8085 -111.7552 1.8019 -2.3123 -2.2116

Report data Creative Commons License
This HTML file Creative Commons License