GENERAL INFO

Title: 000138491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 S 3
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: -1352.12726833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0017 -3.8183 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4626 -62.4600 -69.9111 -0.0008 -0.0072 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1352.12726115 Eh
Zero-point correction 0.131138 Eh
Thermal correction to Energy 0.142742 Eh
Thermal correction to Enthalpy 0.143686 Eh
Thermal correction to Gibbs Free Energy 0.092538 Eh
Sum of electronic and zero-point Energies -1351.996124 Eh
Sum of electronic and thermal Energies -1351.984520 Eh
Sum of electronic and thermal Enthalpies -1351.983575 Eh
Sum of electronic and thermal Free Energies -1352.034723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.0013 3.8183 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4602 -62.4626 -67.8614 -0.0012 0.0051 -0.0079

Report data Creative Commons License
This HTML file Creative Commons License