GENERAL INFO

Title: 000170755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1019.27184995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6463 2.8116 -0.0094 3.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6962 -104.2816 -100.6886 -23.1077 0.0761 0.1183

JOB |

Energies

Energy Value Units
SCF Done: -1019.27185354 Eh
Zero-point correction 0.337592 Eh
Thermal correction to Energy 0.357842 Eh
Thermal correction to Enthalpy 0.358787 Eh
Thermal correction to Gibbs Free Energy 0.284354 Eh
Sum of electronic and zero-point Energies -1018.934262 Eh
Sum of electronic and thermal Energies -1018.914011 Eh
Sum of electronic and thermal Enthalpies -1018.913067 Eh
Sum of electronic and thermal Free Energies -1018.987500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6281 -2.8286 -0.0018 3.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1228 -104.7403 -100.6883 22.0618 0.0249 0.0091

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