GENERAL INFO

Title: 000109332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -789.302519787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 1.5696 1.5933 2.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8262 -79.1580 -77.2722 1.3439 -1.0618 -2.2447

JOB |

Energies

Energy Value Units
SCF Done: -789.302836415 Eh
Zero-point correction 0.258062 Eh
Thermal correction to Energy 0.269396 Eh
Thermal correction to Enthalpy 0.270340 Eh
Thermal correction to Gibbs Free Energy 0.222626 Eh
Sum of electronic and zero-point Energies -789.044774 Eh
Sum of electronic and thermal Energies -789.033440 Eh
Sum of electronic and thermal Enthalpies -789.032496 Eh
Sum of electronic and thermal Free Energies -789.080211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0790 1.9005 1.1779 2.2373

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8225 -79.6034 -76.1760 0.9845 -1.3843 -1.2685

Report data Creative Commons License
This HTML file Creative Commons License