GENERAL INFO

Title: 000145257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -937.021944516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9055 4.4713 -1.7260 6.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3859 -82.2950 -88.2046 12.7186 0.4690 0.2293

JOB |

Energies

Energy Value Units
SCF Done: -937.021950205 Eh
Zero-point correction 0.221446 Eh
Thermal correction to Energy 0.232986 Eh
Thermal correction to Enthalpy 0.233930 Eh
Thermal correction to Gibbs Free Energy 0.184454 Eh
Sum of electronic and zero-point Energies -936.800504 Eh
Sum of electronic and thermal Energies -936.788964 Eh
Sum of electronic and thermal Enthalpies -936.788020 Eh
Sum of electronic and thermal Free Energies -936.837496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1852 4.1619 -1.6832 6.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5324 -80.6729 -88.3169 10.7954 0.6821 -0.1849

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