GENERAL INFO

Title: 000118147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -826.393370577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 0.2157 -0.8471 0.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2253 -77.0144 -80.5484 -1.2783 -1.8953 2.7434

JOB |

Energies

Energy Value Units
SCF Done: -826.393357665 Eh
Zero-point correction 0.251249 Eh
Thermal correction to Energy 0.266413 Eh
Thermal correction to Enthalpy 0.267357 Eh
Thermal correction to Gibbs Free Energy 0.207444 Eh
Sum of electronic and zero-point Energies -826.142108 Eh
Sum of electronic and thermal Energies -826.126945 Eh
Sum of electronic and thermal Enthalpies -826.126001 Eh
Sum of electronic and thermal Free Energies -826.185914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0396 0.2392 -0.8418 0.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1071 -77.1937 -80.7656 -1.1182 -1.7232 2.7926

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