GENERAL INFO

Title: 000056940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2 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: -901.505620311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7848 -2.5234 0.1585 3.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8510 -75.5704 -85.4908 1.0725 2.0496 2.5806

JOB |

Energies

Energy Value Units
SCF Done: -901.505614574 Eh
Zero-point correction 0.257081 Eh
Thermal correction to Energy 0.271995 Eh
Thermal correction to Enthalpy 0.272939 Eh
Thermal correction to Gibbs Free Energy 0.213495 Eh
Sum of electronic and zero-point Energies -901.248534 Eh
Sum of electronic and thermal Energies -901.233620 Eh
Sum of electronic and thermal Enthalpies -901.232676 Eh
Sum of electronic and thermal Free Energies -901.292120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6641 2.6061 0.1299 3.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8781 -76.0314 -84.6841 -0.2272 -2.3961 3.4993

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