GENERAL INFO

Title: 000225121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26OS
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: -1211.69589646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2492 -2.0860 0.5921 2.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5204 -130.0187 -133.3680 6.2642 1.1899 -1.3572

JOB |

Energies

Energy Value Units
SCF Done: -1211.69585152 Eh
Zero-point correction 0.396852 Eh
Thermal correction to Energy 0.419933 Eh
Thermal correction to Enthalpy 0.420877 Eh
Thermal correction to Gibbs Free Energy 0.343573 Eh
Sum of electronic and zero-point Energies -1211.299000 Eh
Sum of electronic and thermal Energies -1211.275919 Eh
Sum of electronic and thermal Enthalpies -1211.274974 Eh
Sum of electronic and thermal Free Energies -1211.352278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2171 2.1430 0.4363 2.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3932 -129.4799 -133.5082 6.3983 -1.5473 1.1397

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