GENERAL INFO

Title: 000278644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176812
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: -1128.51102303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5699 -0.3973 2.9130 5.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3230 -98.0451 -110.5147 -3.6551 3.0441 13.6930

JOB |

Energies

Energy Value Units
SCF Done: -1128.51096179 Eh
Zero-point correction 0.267571 Eh
Thermal correction to Energy 0.284685 Eh
Thermal correction to Enthalpy 0.285629 Eh
Thermal correction to Gibbs Free Energy 0.220317 Eh
Sum of electronic and zero-point Energies -1128.243391 Eh
Sum of electronic and thermal Energies -1128.226277 Eh
Sum of electronic and thermal Enthalpies -1128.225333 Eh
Sum of electronic and thermal Free Energies -1128.290645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9078 -0.4755 -2.2835 5.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2919 -93.3203 -113.9464 0.9545 -1.0994 9.5326

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