GENERAL INFO

Title: 000108509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 2 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: -745.694264225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6622 -1.8510 -0.8297 2.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4615 -60.5575 -54.2641 10.8836 0.6953 -4.3774

JOB |

Energies

Energy Value Units
SCF Done: -745.694245558 Eh
Zero-point correction 0.166584 Eh
Thermal correction to Energy 0.177774 Eh
Thermal correction to Enthalpy 0.178718 Eh
Thermal correction to Gibbs Free Energy 0.128475 Eh
Sum of electronic and zero-point Energies -745.527662 Eh
Sum of electronic and thermal Energies -745.516472 Eh
Sum of electronic and thermal Enthalpies -745.515527 Eh
Sum of electronic and thermal Free Energies -745.565770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6760 -1.9460 -0.5292 2.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3864 -63.0668 -52.6161 -9.8512 -6.5323 -2.3696

Report data Creative Commons License
This HTML file Creative Commons License