GENERAL INFO

Title: 000135648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3 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: -1012.16775476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3500 0.6831 -1.2950 4.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9012 -78.1217 -90.6416 1.0111 -0.5769 -4.3340

JOB |

Energies

Energy Value Units
SCF Done: -1012.16776720 Eh
Zero-point correction 0.220254 Eh
Thermal correction to Energy 0.235664 Eh
Thermal correction to Enthalpy 0.236608 Eh
Thermal correction to Gibbs Free Energy 0.177005 Eh
Sum of electronic and zero-point Energies -1011.947514 Eh
Sum of electronic and thermal Energies -1011.932103 Eh
Sum of electronic and thermal Enthalpies -1011.931159 Eh
Sum of electronic and thermal Free Energies -1011.990763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2847 -1.1126 -1.2117 4.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4614 -77.1523 -91.7598 -0.6378 0.3860 2.2540

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