GENERAL INFO

Title: 000283643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16OS
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: -1167.49517231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 0.8979 3.9981 4.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6109 -119.1731 -134.0090 -0.2566 -0.1732 -7.3301

JOB |

Energies

Energy Value Units
SCF Done: -1167.49508012 Eh
Zero-point correction 0.280380 Eh
Thermal correction to Energy 0.298630 Eh
Thermal correction to Enthalpy 0.299574 Eh
Thermal correction to Gibbs Free Energy 0.233356 Eh
Sum of electronic and zero-point Energies -1167.214700 Eh
Sum of electronic and thermal Energies -1167.196450 Eh
Sum of electronic and thermal Enthalpies -1167.195506 Eh
Sum of electronic and thermal Free Energies -1167.261724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.8839 3.6393 4.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6084 -122.9949 -129.6458 0.0143 0.0058 9.3649

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