GENERAL INFO

Title: 000191995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 1 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: -1095.14722930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 1.1428 1.3911 2.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6975 -113.1964 -117.4969 7.0437 5.2952 -1.9460

JOB |

Energies

Energy Value Units
SCF Done: -1095.14724482 Eh
Zero-point correction 0.343181 Eh
Thermal correction to Energy 0.359570 Eh
Thermal correction to Enthalpy 0.360514 Eh
Thermal correction to Gibbs Free Energy 0.300629 Eh
Sum of electronic and zero-point Energies -1094.804063 Eh
Sum of electronic and thermal Energies -1094.787675 Eh
Sum of electronic and thermal Enthalpies -1094.786731 Eh
Sum of electronic and thermal Free Energies -1094.846616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9444 1.1699 -1.3812 2.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2922 -112.9198 -117.5691 -7.0159 5.6705 1.8608

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