GENERAL INFO

Title: 000170225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102525
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: -901.523495436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7246 0.8147 1.0239 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2837 -85.1565 -82.5002 -2.1736 -5.5478 2.3528

JOB |

Energies

Energy Value Units
SCF Done: -901.523513515 Eh
Zero-point correction 0.253900 Eh
Thermal correction to Energy 0.269062 Eh
Thermal correction to Enthalpy 0.270006 Eh
Thermal correction to Gibbs Free Energy 0.208665 Eh
Sum of electronic and zero-point Energies -901.269614 Eh
Sum of electronic and thermal Energies -901.254451 Eh
Sum of electronic and thermal Enthalpies -901.253507 Eh
Sum of electronic and thermal Free Energies -901.314848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7273 -0.5019 1.2021 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3992 -86.4250 -81.1052 -0.3777 5.3128 -0.7633

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