GENERAL INFO

Title: 000232051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34S
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: -1179.40706344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0483 1.4589 0.5296 1.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3577 -142.2455 -144.0844 -9.8407 2.8692 -2.7337

JOB |

Energies

Energy Value Units
SCF Done: -1179.40705128 Eh
Zero-point correction 0.489681 Eh
Thermal correction to Energy 0.514685 Eh
Thermal correction to Enthalpy 0.515629 Eh
Thermal correction to Gibbs Free Energy 0.429119 Eh
Sum of electronic and zero-point Energies -1178.917370 Eh
Sum of electronic and thermal Energies -1178.892366 Eh
Sum of electronic and thermal Enthalpies -1178.891422 Eh
Sum of electronic and thermal Free Energies -1178.977933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0988 1.4312 0.5024 1.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2962 -141.0989 -143.9688 -9.7540 2.9091 -2.7346

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