GENERAL INFO

Title: 000031828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -939.562885404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2260 -0.0851 1.7627 2.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7985 -81.1234 -88.5377 11.5663 1.6684 -3.1007

JOB |

Energies

Energy Value Units
SCF Done: -939.562892524 Eh
Zero-point correction 0.260691 Eh
Thermal correction to Energy 0.277517 Eh
Thermal correction to Enthalpy 0.278461 Eh
Thermal correction to Gibbs Free Energy 0.212377 Eh
Sum of electronic and zero-point Energies -939.302201 Eh
Sum of electronic and thermal Energies -939.285376 Eh
Sum of electronic and thermal Enthalpies -939.284432 Eh
Sum of electronic and thermal Free Energies -939.350515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2271 -0.1266 1.7588 2.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8518 -80.9772 -88.7518 11.4851 2.3990 -2.9072

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