GENERAL INFO

Title: 000138141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -861.974178945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0866 -4.3107 -1.2022 4.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8756 -84.4588 -80.6213 6.3317 0.3337 -5.7451

JOB |

Energies

Energy Value Units
SCF Done: -861.974159574 Eh
Zero-point correction 0.211757 Eh
Thermal correction to Energy 0.225077 Eh
Thermal correction to Enthalpy 0.226022 Eh
Thermal correction to Gibbs Free Energy 0.172428 Eh
Sum of electronic and zero-point Energies -861.762402 Eh
Sum of electronic and thermal Energies -861.749082 Eh
Sum of electronic and thermal Enthalpies -861.748138 Eh
Sum of electronic and thermal Free Energies -861.801732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8760 4.3552 1.2150 4.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9682 -84.7256 -80.5836 -4.7371 0.2637 -5.6673

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