GENERAL INFO

Title: 000019605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15427
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: -862.025943986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 -1.8811 2.0788 2.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5647 -75.8196 -81.8019 -10.5266 3.5948 1.5387

JOB |

Energies

Energy Value Units
SCF Done: -862.025939367 Eh
Zero-point correction 0.214887 Eh
Thermal correction to Energy 0.228158 Eh
Thermal correction to Enthalpy 0.229102 Eh
Thermal correction to Gibbs Free Energy 0.171572 Eh
Sum of electronic and zero-point Energies -861.811053 Eh
Sum of electronic and thermal Energies -861.797781 Eh
Sum of electronic and thermal Enthalpies -861.796837 Eh
Sum of electronic and thermal Free Energies -861.854367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3061 1.8789 2.0862 2.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0265 -75.7590 -81.5082 -9.6616 -2.8315 -1.2889

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