GENERAL INFO

Title: 000118079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 1 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: -707.425831966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8336 1.8291 2.7368 3.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0005 -52.3326 -55.7353 4.0988 -0.5010 -1.9109

JOB |

Energies

Energy Value Units
SCF Done: -707.425773034 Eh
Zero-point correction 0.146471 Eh
Thermal correction to Energy 0.154888 Eh
Thermal correction to Enthalpy 0.155832 Eh
Thermal correction to Gibbs Free Energy 0.113020 Eh
Sum of electronic and zero-point Energies -707.279302 Eh
Sum of electronic and thermal Energies -707.270885 Eh
Sum of electronic and thermal Enthalpies -707.269941 Eh
Sum of electronic and thermal Free Energies -707.312753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7636 2.5428 2.6734 3.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9518 -56.1409 -54.7507 7.6872 0.1170 -2.3075

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