GENERAL INFO

Title: 000150337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 3 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: -938.460320472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6105 3.4293 0.6441 3.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2726 -89.2495 -88.6425 -3.0372 -0.9605 -0.7400

JOB |

Energies

Energy Value Units
SCF Done: -938.460289479 Eh
Zero-point correction 0.251571 Eh
Thermal correction to Energy 0.267597 Eh
Thermal correction to Enthalpy 0.268541 Eh
Thermal correction to Gibbs Free Energy 0.206464 Eh
Sum of electronic and zero-point Energies -938.208719 Eh
Sum of electronic and thermal Energies -938.192692 Eh
Sum of electronic and thermal Enthalpies -938.191748 Eh
Sum of electronic and thermal Free Energies -938.253826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6603 3.4525 -0.3055 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1617 -88.7825 -88.5150 3.1322 -0.4419 0.6998

Report data Creative Commons License
This HTML file Creative Commons License