GENERAL INFO

Title: 000292593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26S
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: -870.180605173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3438 -1.7538 -0.0163 1.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9434 -94.3089 -92.1974 -9.4934 -0.0865 -0.0156

JOB |

Energies

Energy Value Units
SCF Done: -870.180607909 Eh
Zero-point correction 0.354364 Eh
Thermal correction to Energy 0.373146 Eh
Thermal correction to Enthalpy 0.374090 Eh
Thermal correction to Gibbs Free Energy 0.303973 Eh
Sum of electronic and zero-point Energies -869.826244 Eh
Sum of electronic and thermal Energies -869.807462 Eh
Sum of electronic and thermal Enthalpies -869.806518 Eh
Sum of electronic and thermal Free Energies -869.876635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3541 1.7518 0.0037 1.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7879 -94.0604 -92.1973 8.8313 0.0139 0.0054

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