GENERAL INFO

Title: 000284359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2S
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: -1280.70545406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0895 -6.4808 -1.6852 6.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9078 -155.7821 -133.0506 -10.2896 -2.7904 -3.1666

JOB |

Energies

Energy Value Units
SCF Done: -1280.70544326 Eh
Zero-point correction 0.292389 Eh
Thermal correction to Energy 0.311517 Eh
Thermal correction to Enthalpy 0.312461 Eh
Thermal correction to Gibbs Free Energy 0.241283 Eh
Sum of electronic and zero-point Energies -1280.413055 Eh
Sum of electronic and thermal Energies -1280.393926 Eh
Sum of electronic and thermal Enthalpies -1280.392982 Eh
Sum of electronic and thermal Free Energies -1280.464160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3655 -6.5552 -1.3214 6.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0890 -154.3472 -132.6623 -8.8632 -2.6051 -1.5006

Report data Creative Commons License
This HTML file Creative Commons License