GENERAL INFO

Title: 000122899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -902.467422995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9322 1.9562 -3.3307 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3456 -85.9665 -89.7649 4.1826 -8.4210 2.7057

JOB |

Energies

Energy Value Units
SCF Done: -902.467383752 Eh
Zero-point correction 0.263257 Eh
Thermal correction to Energy 0.278626 Eh
Thermal correction to Enthalpy 0.279571 Eh
Thermal correction to Gibbs Free Energy 0.220229 Eh
Sum of electronic and zero-point Energies -902.204127 Eh
Sum of electronic and thermal Energies -902.188757 Eh
Sum of electronic and thermal Enthalpies -902.187813 Eh
Sum of electronic and thermal Free Energies -902.247155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5970 2.8218 2.8527 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4606 -90.1526 -87.5543 -5.9608 -6.2754 -4.4650

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