GENERAL INFO

Title: 000220051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18OS
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: -788.309259968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1073 -0.1085 0.0213 0.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9293 -74.7738 -71.9395 12.6314 0.2572 -0.1125

JOB |

Energies

Energy Value Units
SCF Done: -788.309258589 Eh
Zero-point correction 0.246880 Eh
Thermal correction to Energy 0.261349 Eh
Thermal correction to Enthalpy 0.262293 Eh
Thermal correction to Gibbs Free Energy 0.202719 Eh
Sum of electronic and zero-point Energies -788.062379 Eh
Sum of electronic and thermal Energies -788.047909 Eh
Sum of electronic and thermal Enthalpies -788.046965 Eh
Sum of electronic and thermal Free Energies -788.106539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1074 -0.1078 0.0243 0.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9093 -74.8004 -71.9357 12.6277 -0.1019 0.0084

Report data Creative Commons License
This HTML file Creative Commons License