GENERAL INFO

Title: 000090984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -789.248872310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9414 -0.9977 1.6413 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4845 -77.5017 -79.2039 2.5824 -4.5394 1.0053

JOB |

Energies

Energy Value Units
SCF Done: -789.248903244 Eh
Zero-point correction 0.253829 Eh
Thermal correction to Energy 0.265878 Eh
Thermal correction to Enthalpy 0.266822 Eh
Thermal correction to Gibbs Free Energy 0.217588 Eh
Sum of electronic and zero-point Energies -788.995074 Eh
Sum of electronic and thermal Energies -788.983025 Eh
Sum of electronic and thermal Enthalpies -788.982081 Eh
Sum of electronic and thermal Free Energies -789.031315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2389 1.3711 1.0771 2.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6378 -77.3796 -77.4290 3.8013 3.2222 -0.3538

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