GENERAL INFO

Title: 000253478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20OS
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: -865.623636001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8256 0.3338 1.9017 2.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4161 -87.2853 -80.3452 -8.1817 7.3520 -0.4449

JOB |

Energies

Energy Value Units
SCF Done: -865.623601113 Eh
Zero-point correction 0.283660 Eh
Thermal correction to Energy 0.298261 Eh
Thermal correction to Enthalpy 0.299205 Eh
Thermal correction to Gibbs Free Energy 0.239805 Eh
Sum of electronic and zero-point Energies -865.339941 Eh
Sum of electronic and thermal Energies -865.325340 Eh
Sum of electronic and thermal Enthalpies -865.324396 Eh
Sum of electronic and thermal Free Energies -865.383797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8122 0.2710 1.9244 2.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9287 -87.3786 -80.4136 -8.5498 7.1091 -0.3336

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