GENERAL INFO

Title: 000282231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2S
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: -860.936783911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8142 0.0030 0.0006 6.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7463 -78.2042 -67.0272 0.0047 0.0022 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -860.936783912 Eh
Zero-point correction 0.210608 Eh
Thermal correction to Energy 0.221152 Eh
Thermal correction to Enthalpy 0.222096 Eh
Thermal correction to Gibbs Free Energy 0.175641 Eh
Sum of electronic and zero-point Energies -860.726176 Eh
Sum of electronic and thermal Energies -860.715632 Eh
Sum of electronic and thermal Enthalpies -860.714688 Eh
Sum of electronic and thermal Free Energies -860.761143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8142 0.0001 0.0006 6.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2937 -78.2042 -67.0272 -0.0001 -0.0019 0.0016

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