GENERAL INFO

Title: 000283668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12OS
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: -784.545412993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1462 0.2549 -3.5276 4.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6061 -60.1408 -74.8598 1.0161 -11.3679 1.2604

JOB |

Energies

Energy Value Units
SCF Done: -784.545395458 Eh
Zero-point correction 0.175374 Eh
Thermal correction to Energy 0.187871 Eh
Thermal correction to Enthalpy 0.188815 Eh
Thermal correction to Gibbs Free Energy 0.136051 Eh
Sum of electronic and zero-point Energies -784.370022 Eh
Sum of electronic and thermal Energies -784.357525 Eh
Sum of electronic and thermal Enthalpies -784.356580 Eh
Sum of electronic and thermal Free Energies -784.409344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0445 0.0009 3.5966 4.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2675 -60.0312 -75.8385 0.0080 -10.6905 0.0020

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