GENERAL INFO

Title: 000201576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -861.178631376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8118 0.1772 -0.9861 2.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8349 -58.4513 -73.7601 7.8825 0.5053 5.4852

JOB |

Energies

Energy Value Units
SCF Done: -861.178637290 Eh
Zero-point correction 0.201266 Eh
Thermal correction to Energy 0.213407 Eh
Thermal correction to Enthalpy 0.214351 Eh
Thermal correction to Gibbs Free Energy 0.161742 Eh
Sum of electronic and zero-point Energies -860.977372 Eh
Sum of electronic and thermal Energies -860.965231 Eh
Sum of electronic and thermal Enthalpies -860.964286 Eh
Sum of electronic and thermal Free Energies -861.016896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4362 1.3641 0.0535 2.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8112 -57.7376 -75.7649 -4.5368 -0.2761 0.6960

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