GENERAL INFO

Title: 000096082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -870.183954669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0484 1.7079 -0.0307 1.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1161 -95.1864 -92.4489 -5.1743 0.0849 0.0367

JOB |

Energies

Energy Value Units
SCF Done: -870.183955311 Eh
Zero-point correction 0.353073 Eh
Thermal correction to Energy 0.371811 Eh
Thermal correction to Enthalpy 0.372755 Eh
Thermal correction to Gibbs Free Energy 0.304472 Eh
Sum of electronic and zero-point Energies -869.830882 Eh
Sum of electronic and thermal Energies -869.812145 Eh
Sum of electronic and thermal Enthalpies -869.811200 Eh
Sum of electronic and thermal Free Energies -869.879483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0471 1.7081 0.0098 1.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0893 -95.0742 -92.4484 4.8256 0.0133 -0.0055

Report data Creative Commons License
This HTML file Creative Commons License