GENERAL INFO

Title: 000184988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -937.953459695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1393 0.6360 -0.1671 0.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8801 -86.7540 -101.9012 -0.1791 -1.1815 -1.3635

JOB |

Energies

Energy Value Units
SCF Done: -937.953444048 Eh
Zero-point correction 0.213885 Eh
Thermal correction to Energy 0.226314 Eh
Thermal correction to Enthalpy 0.227258 Eh
Thermal correction to Gibbs Free Energy 0.175016 Eh
Sum of electronic and zero-point Energies -937.739559 Eh
Sum of electronic and thermal Energies -937.727130 Eh
Sum of electronic and thermal Enthalpies -937.726186 Eh
Sum of electronic and thermal Free Energies -937.778428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1129 0.6415 0.1654 0.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9281 -86.4928 -101.9103 0.4044 -1.2248 1.3032

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