GENERAL INFO

Title: 000151500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 3 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: -899.196025063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3336 -3.1915 0.6422 4.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9040 -81.9136 -82.1274 -7.8030 0.9008 -0.0742

JOB |

Energies

Energy Value Units
SCF Done: -899.196046714 Eh
Zero-point correction 0.224394 Eh
Thermal correction to Energy 0.239868 Eh
Thermal correction to Enthalpy 0.240812 Eh
Thermal correction to Gibbs Free Energy 0.179783 Eh
Sum of electronic and zero-point Energies -898.971652 Eh
Sum of electronic and thermal Energies -898.956179 Eh
Sum of electronic and thermal Enthalpies -898.955234 Eh
Sum of electronic and thermal Free Energies -899.016264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3617 3.2201 0.3137 4.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0690 -81.4062 -82.1061 -7.1672 -0.1126 0.2981

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