GENERAL INFO

Title: 000240705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14S
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: -786.896372706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8869 0.3888 0.4862 1.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4049 -71.9474 -78.9263 2.9053 0.1899 -0.8440

JOB |

Energies

Energy Value Units
SCF Done: -786.896336693 Eh
Zero-point correction 0.207574 Eh
Thermal correction to Energy 0.219712 Eh
Thermal correction to Enthalpy 0.220657 Eh
Thermal correction to Gibbs Free Energy 0.169882 Eh
Sum of electronic and zero-point Energies -786.688763 Eh
Sum of electronic and thermal Energies -786.676624 Eh
Sum of electronic and thermal Enthalpies -786.675680 Eh
Sum of electronic and thermal Free Energies -786.726454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8207 0.5718 -0.4161 1.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8837 -72.8476 -78.2728 -1.8958 -0.9698 2.1742

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