GENERAL INFO

Title: 000143494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77899
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: -823.972480264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8899 3.1581 -0.9714 3.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7590 -77.9122 -74.4060 4.3726 -0.6776 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -823.972469587 Eh
Zero-point correction 0.207088 Eh
Thermal correction to Energy 0.219319 Eh
Thermal correction to Enthalpy 0.220264 Eh
Thermal correction to Gibbs Free Energy 0.170132 Eh
Sum of electronic and zero-point Energies -823.765382 Eh
Sum of electronic and thermal Energies -823.753150 Eh
Sum of electronic and thermal Enthalpies -823.752206 Eh
Sum of electronic and thermal Free Energies -823.802338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9225 -3.1847 0.8068 3.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1988 -77.9914 -74.2662 -3.9002 0.2916 -0.4281

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