GENERAL INFO

Title: 000013016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -708.392684126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4630 0.0002 -1.6138 1.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9014 -57.2757 -65.8911 0.0004 -5.6562 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -708.392683227 Eh
Zero-point correction 0.154622 Eh
Thermal correction to Energy 0.164035 Eh
Thermal correction to Enthalpy 0.164979 Eh
Thermal correction to Gibbs Free Energy 0.118147 Eh
Sum of electronic and zero-point Energies -708.238061 Eh
Sum of electronic and thermal Energies -708.228648 Eh
Sum of electronic and thermal Enthalpies -708.227704 Eh
Sum of electronic and thermal Free Energies -708.274536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4282 0.0004 1.6235 1.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5256 -57.2756 -65.4366 -0.0007 -5.2938 -0.0005

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