GENERAL INFO

Title: 000284215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2S
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: -1128.50971109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8454 -7.2360 0.0033 7.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9413 -133.0635 -107.6750 6.7773 -0.0206 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1128.50972079 Eh
Zero-point correction 0.267424 Eh
Thermal correction to Energy 0.284737 Eh
Thermal correction to Enthalpy 0.285681 Eh
Thermal correction to Gibbs Free Energy 0.220299 Eh
Sum of electronic and zero-point Energies -1128.242297 Eh
Sum of electronic and thermal Energies -1128.224984 Eh
Sum of electronic and thermal Enthalpies -1128.224040 Eh
Sum of electronic and thermal Free Energies -1128.289421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9699 7.2202 -0.0003 7.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1810 -131.6891 -107.6747 -7.4492 -0.0010 0.0051

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