GENERAL INFO

Title: 000184986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111766
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: -937.957087649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0244 0.9908 -0.0003 0.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7691 -86.5140 -101.6110 -0.9616 -0.0029 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -937.957048008 Eh
Zero-point correction 0.213258 Eh
Thermal correction to Energy 0.225865 Eh
Thermal correction to Enthalpy 0.226809 Eh
Thermal correction to Gibbs Free Energy 0.174817 Eh
Sum of electronic and zero-point Energies -937.743790 Eh
Sum of electronic and thermal Energies -937.731183 Eh
Sum of electronic and thermal Enthalpies -937.730239 Eh
Sum of electronic and thermal Free Energies -937.782231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 0.9899 0.0000 0.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6473 -86.3594 -101.6112 -0.5744 0.0001 -0.0002

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