GENERAL INFO

Title: 000227051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2S
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: -1013.30562567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4633 -2.1416 -0.1321 3.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5679 -96.8635 -97.1578 6.6166 -8.1463 3.5892

JOB |

Energies

Energy Value Units
SCF Done: -1013.30554619 Eh
Zero-point correction 0.232085 Eh
Thermal correction to Energy 0.245811 Eh
Thermal correction to Enthalpy 0.246756 Eh
Thermal correction to Gibbs Free Energy 0.189563 Eh
Sum of electronic and zero-point Energies -1013.073462 Eh
Sum of electronic and thermal Energies -1013.059735 Eh
Sum of electronic and thermal Enthalpies -1013.058791 Eh
Sum of electronic and thermal Free Energies -1013.115983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3605 -1.0019 -2.0243 3.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2491 -94.6704 -101.6803 3.3387 -7.9450 2.5279

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