GENERAL INFO

Title: 000109982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84845
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: -901.532040605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7796 -0.1283 -0.1267 0.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8342 -86.7501 -81.8052 -7.3702 1.2593 1.7279

JOB |

Energies

Energy Value Units
SCF Done: -901.532042769 Eh
Zero-point correction 0.255736 Eh
Thermal correction to Energy 0.271230 Eh
Thermal correction to Enthalpy 0.272175 Eh
Thermal correction to Gibbs Free Energy 0.208721 Eh
Sum of electronic and zero-point Energies -901.276307 Eh
Sum of electronic and thermal Energies -901.260812 Eh
Sum of electronic and thermal Enthalpies -901.259868 Eh
Sum of electronic and thermal Free Energies -901.323322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7795 -0.1250 0.1303 0.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5720 -86.8453 -81.7181 7.3856 1.0280 -1.6044

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