GENERAL INFO

Title: 000075454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -786.890420532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5325 -1.0381 0.0001 1.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4637 -68.0777 -79.8194 -5.4565 -0.0005 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -786.890421450 Eh
Zero-point correction 0.207065 Eh
Thermal correction to Energy 0.219192 Eh
Thermal correction to Enthalpy 0.220136 Eh
Thermal correction to Gibbs Free Energy 0.169198 Eh
Sum of electronic and zero-point Energies -786.683357 Eh
Sum of electronic and thermal Energies -786.671230 Eh
Sum of electronic and thermal Enthalpies -786.670286 Eh
Sum of electronic and thermal Free Energies -786.721223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5256 -1.0481 -0.0006 1.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5009 -68.1659 -79.8194 -5.2103 -0.0029 0.0012

Report data Creative Commons License
This HTML file Creative Commons License