GENERAL INFO

Title: 000094772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2 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: -975.241657375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7166 -0.0090 2.7859 2.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8803 -84.1696 -88.9353 1.3282 7.1768 2.4944

JOB |

Energies

Energy Value Units
SCF Done: -975.241672251 Eh
Zero-point correction 0.223940 Eh
Thermal correction to Energy 0.239080 Eh
Thermal correction to Enthalpy 0.240024 Eh
Thermal correction to Gibbs Free Energy 0.178766 Eh
Sum of electronic and zero-point Energies -975.017732 Eh
Sum of electronic and thermal Energies -975.002592 Eh
Sum of electronic and thermal Enthalpies -975.001648 Eh
Sum of electronic and thermal Free Energies -975.062906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5802 1.0644 2.6087 2.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8875 -86.5401 -87.1562 -1.1094 -6.8658 -3.3212

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