GENERAL INFO

Title: 000182993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 3 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: -1245.41576580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2161 1.6991 0.5852 4.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0277 -122.2446 -133.0940 -10.1316 -1.9377 1.9966

JOB |

Energies

Energy Value Units
SCF Done: -1245.41582322 Eh
Zero-point correction 0.346735 Eh
Thermal correction to Energy 0.366771 Eh
Thermal correction to Enthalpy 0.367715 Eh
Thermal correction to Gibbs Free Energy 0.298349 Eh
Sum of electronic and zero-point Energies -1245.069088 Eh
Sum of electronic and thermal Energies -1245.049052 Eh
Sum of electronic and thermal Enthalpies -1245.048108 Eh
Sum of electronic and thermal Free Energies -1245.117474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2515 -1.7164 -0.0171 4.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8039 -121.3723 -133.3973 10.0774 0.0132 -0.0403

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