GENERAL INFO

Title: 000274382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22OS
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: -1209.26870609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3428 1.7891 -0.9921 2.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9203 -134.0646 -122.2935 -7.9834 -1.8661 -1.1872

JOB |

Energies

Energy Value Units
SCF Done: -1209.26873618 Eh
Zero-point correction 0.353843 Eh
Thermal correction to Energy 0.375166 Eh
Thermal correction to Enthalpy 0.376111 Eh
Thermal correction to Gibbs Free Energy 0.299847 Eh
Sum of electronic and zero-point Energies -1208.914893 Eh
Sum of electronic and thermal Energies -1208.893570 Eh
Sum of electronic and thermal Enthalpies -1208.892626 Eh
Sum of electronic and thermal Free Energies -1208.968889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5269 1.6128 -1.1933 2.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0370 -132.9694 -122.2779 -7.5445 -2.1232 -0.4577

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