GENERAL INFO

Title: 000253476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155733
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: -788.312734898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 0.1449 0.0014 0.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3866 -74.6572 -72.2096 -12.3169 0.0087 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -788.312739366 Eh
Zero-point correction 0.245719 Eh
Thermal correction to Energy 0.260098 Eh
Thermal correction to Enthalpy 0.261042 Eh
Thermal correction to Gibbs Free Energy 0.203309 Eh
Sum of electronic and zero-point Energies -788.067020 Eh
Sum of electronic and thermal Energies -788.052641 Eh
Sum of electronic and thermal Enthalpies -788.051697 Eh
Sum of electronic and thermal Free Energies -788.109430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.1445 0.0015 0.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0544 -75.0030 -72.2096 -12.1446 0.0028 -0.0006

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