GENERAL INFO

Title: 000117039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 1 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: -941.712716039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 -1.4419 -0.3571 1.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5795 -97.7710 -91.9426 2.5974 2.0069 -2.1629

JOB |

Energies

Energy Value Units
SCF Done: -941.712723829 Eh
Zero-point correction 0.287460 Eh
Thermal correction to Energy 0.304506 Eh
Thermal correction to Enthalpy 0.305450 Eh
Thermal correction to Gibbs Free Energy 0.239385 Eh
Sum of electronic and zero-point Energies -941.425264 Eh
Sum of electronic and thermal Energies -941.408218 Eh
Sum of electronic and thermal Enthalpies -941.407274 Eh
Sum of electronic and thermal Free Energies -941.473339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 -1.3704 -0.6096 1.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1661 -97.0460 -92.8653 1.4164 2.3611 -3.1611

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