GENERAL INFO

Title: 000073818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -709.575138162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5699 0.4716 -0.7087 1.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4739 -63.7244 -62.2385 -2.6436 -1.8692 -2.2709

JOB |

Energies

Energy Value Units
SCF Done: -709.575153619 Eh
Zero-point correction 0.176593 Eh
Thermal correction to Energy 0.186592 Eh
Thermal correction to Enthalpy 0.187536 Eh
Thermal correction to Gibbs Free Energy 0.139889 Eh
Sum of electronic and zero-point Energies -709.398560 Eh
Sum of electronic and thermal Energies -709.388562 Eh
Sum of electronic and thermal Enthalpies -709.387617 Eh
Sum of electronic and thermal Free Energies -709.435264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 0.8458 -0.0831 1.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2794 -60.3561 -65.5530 -0.3631 -2.9999 -0.5163

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