GENERAL INFO

Title: 000272513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171199
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: -1167.76289293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2491 -0.5243 -6.8537 6.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4155 -115.1112 -135.3963 6.0868 2.2220 -1.4824

JOB |

Energies

Energy Value Units
SCF Done: -1167.76298513 Eh
Zero-point correction 0.293503 Eh
Thermal correction to Energy 0.312973 Eh
Thermal correction to Enthalpy 0.313917 Eh
Thermal correction to Gibbs Free Energy 0.243728 Eh
Sum of electronic and zero-point Energies -1167.469482 Eh
Sum of electronic and thermal Energies -1167.450012 Eh
Sum of electronic and thermal Enthalpies -1167.449068 Eh
Sum of electronic and thermal Free Energies -1167.519257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 -6.2019 -2.9585 6.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2283 -130.8815 -119.3587 3.5357 -1.9569 -6.8544

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