GENERAL INFO

Title: 000092649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59846
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: -1016.89514779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1788 -2.1247 -0.7453 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6605 -101.1227 -97.9577 -1.5423 8.8195 -4.6078

JOB |

Energies

Energy Value Units
SCF Done: -1016.89515198 Eh
Zero-point correction 0.295233 Eh
Thermal correction to Energy 0.312873 Eh
Thermal correction to Enthalpy 0.313817 Eh
Thermal correction to Gibbs Free Energy 0.250044 Eh
Sum of electronic and zero-point Energies -1016.599919 Eh
Sum of electronic and thermal Energies -1016.582279 Eh
Sum of electronic and thermal Enthalpies -1016.581335 Eh
Sum of electronic and thermal Free Energies -1016.645108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0556 1.3380 -2.0120 3.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7199 -100.2812 -99.7177 -8.4692 -3.8644 4.7968

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