GENERAL INFO

Title: 000145031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -983.102096053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4159 -0.2049 1.3644 1.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9472 -101.7924 -111.7144 -0.2029 0.9051 -0.0819

JOB |

Energies

Energy Value Units
SCF Done: -983.102102970 Eh
Zero-point correction 0.346088 Eh
Thermal correction to Energy 0.365397 Eh
Thermal correction to Enthalpy 0.366341 Eh
Thermal correction to Gibbs Free Energy 0.300167 Eh
Sum of electronic and zero-point Energies -982.756015 Eh
Sum of electronic and thermal Energies -982.736706 Eh
Sum of electronic and thermal Enthalpies -982.735762 Eh
Sum of electronic and thermal Free Energies -982.801936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3316 0.1839 -1.3902 1.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8652 -101.7727 -111.6231 -0.0907 -0.1496 -0.5370

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