GENERAL INFO

Title: 000163817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -1377.75365314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0522 -0.9020 0.6127 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2252 -114.5867 -112.3666 0.0189 1.1231 0.9781

JOB |

Energies

Energy Value Units
SCF Done: -1377.75363974 Eh
Zero-point correction 0.304946 Eh
Thermal correction to Energy 0.319966 Eh
Thermal correction to Enthalpy 0.320910 Eh
Thermal correction to Gibbs Free Energy 0.262408 Eh
Sum of electronic and zero-point Energies -1377.448694 Eh
Sum of electronic and thermal Energies -1377.433674 Eh
Sum of electronic and thermal Enthalpies -1377.432730 Eh
Sum of electronic and thermal Free Energies -1377.491231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1059 -0.9350 0.3028 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4303 -114.5980 -111.8903 0.3842 0.9570 0.4478

Report data Creative Commons License
This HTML file Creative Commons License