GENERAL INFO

Title: 000215657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2S
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: -1167.90741091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2158 0.6470 -2.6971 2.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7634 -124.5668 -120.2562 1.0860 -9.0497 -2.1559

JOB |

Energies

Energy Value Units
SCF Done: -1167.90744535 Eh
Zero-point correction 0.295817 Eh
Thermal correction to Energy 0.314824 Eh
Thermal correction to Enthalpy 0.315768 Eh
Thermal correction to Gibbs Free Energy 0.246314 Eh
Sum of electronic and zero-point Energies -1167.611629 Eh
Sum of electronic and thermal Energies -1167.592621 Eh
Sum of electronic and thermal Enthalpies -1167.591677 Eh
Sum of electronic and thermal Free Energies -1167.661131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0636 2.7746 0.1934 2.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9943 -116.9990 -125.1960 -9.7205 -3.0031 0.1727

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