GENERAL INFO

Title: 000141123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1 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: -823.994750985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4920 -0.4816 -1.0124 1.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4557 -72.9566 -78.9042 -3.2643 -2.8140 -1.5933

JOB |

Energies

Energy Value Units
SCF Done: -823.994717272 Eh
Zero-point correction 0.210909 Eh
Thermal correction to Energy 0.221289 Eh
Thermal correction to Enthalpy 0.222233 Eh
Thermal correction to Gibbs Free Energy 0.173899 Eh
Sum of electronic and zero-point Energies -823.783808 Eh
Sum of electronic and thermal Energies -823.773428 Eh
Sum of electronic and thermal Enthalpies -823.772484 Eh
Sum of electronic and thermal Free Energies -823.820818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4692 -1.0120 0.5047 1.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9021 -79.2174 -73.4693 -3.1539 2.2157 1.7383

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