GENERAL INFO

Title: 000053834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -1020.14897534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2504 -0.2308 -0.3122 0.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4787 -96.3296 -107.5336 -0.8242 4.2325 -3.2017

JOB |

Energies

Energy Value Units
SCF Done: -1020.14893879 Eh
Zero-point correction 0.342303 Eh
Thermal correction to Energy 0.362307 Eh
Thermal correction to Enthalpy 0.363251 Eh
Thermal correction to Gibbs Free Energy 0.291871 Eh
Sum of electronic and zero-point Energies -1019.806636 Eh
Sum of electronic and thermal Energies -1019.786632 Eh
Sum of electronic and thermal Enthalpies -1019.785687 Eh
Sum of electronic and thermal Free Energies -1019.857068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2654 0.1607 0.3421 0.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0661 -95.4672 -108.6909 1.5350 -3.9985 -0.6697

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