GENERAL INFO

Title: 000138742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1016.69397580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -5.4744 -0.0003 5.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0318 -103.9249 -108.6231 0.0004 0.0275 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1016.69397579 Eh
Zero-point correction 0.291010 Eh
Thermal correction to Energy 0.309539 Eh
Thermal correction to Enthalpy 0.310483 Eh
Thermal correction to Gibbs Free Energy 0.246022 Eh
Sum of electronic and zero-point Energies -1016.402966 Eh
Sum of electronic and thermal Energies -1016.384437 Eh
Sum of electronic and thermal Enthalpies -1016.383493 Eh
Sum of electronic and thermal Free Energies -1016.447954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.4744 0.0001 5.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0318 -102.5884 -108.6231 0.0001 -0.0009 0.0002

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