GENERAL INFO

Title: 000282476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14S
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: -1167.44331319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0938 -0.0001 0.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3890 -129.2578 -121.2559 -0.0010 0.0023 0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1167.44331319 Eh
Zero-point correction 0.269821 Eh
Thermal correction to Energy 0.284866 Eh
Thermal correction to Enthalpy 0.285810 Eh
Thermal correction to Gibbs Free Energy 0.226603 Eh
Sum of electronic and zero-point Energies -1167.173492 Eh
Sum of electronic and thermal Energies -1167.158447 Eh
Sum of electronic and thermal Enthalpies -1167.157503 Eh
Sum of electronic and thermal Free Energies -1167.216710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0938 0.0001 0.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3890 -129.2382 -121.2559 0.0000 -0.0027 0.0167

Report data Creative Commons License
This HTML file Creative Commons License