GENERAL INFO

Title: 000255137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2S
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: -1014.47929238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5984 -1.4177 0.4128 1.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6955 -106.9860 -94.0766 4.3849 -9.0897 6.9378

JOB |

Energies

Energy Value Units
SCF Done: -1014.47932274 Eh
Zero-point correction 0.250741 Eh
Thermal correction to Energy 0.267236 Eh
Thermal correction to Enthalpy 0.268180 Eh
Thermal correction to Gibbs Free Energy 0.203569 Eh
Sum of electronic and zero-point Energies -1014.228582 Eh
Sum of electronic and thermal Energies -1014.212086 Eh
Sum of electronic and thermal Enthalpies -1014.211142 Eh
Sum of electronic and thermal Free Energies -1014.275754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5344 1.1699 -0.9402 1.5932

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4207 -99.8097 -99.4088 -1.3895 11.0575 8.4717

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