GENERAL INFO

Title: 000267198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26S2
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: -1877.03952444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.8792 -2.0315 2.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8327 -174.6472 -189.2885 -0.0021 0.0060 3.9944

JOB |

Energies

Energy Value Units
SCF Done: -1877.03945207 Eh
Zero-point correction 0.449336 Eh
Thermal correction to Energy 0.474581 Eh
Thermal correction to Enthalpy 0.475525 Eh
Thermal correction to Gibbs Free Energy 0.390438 Eh
Sum of electronic and zero-point Energies -1876.590116 Eh
Sum of electronic and thermal Energies -1876.564871 Eh
Sum of electronic and thermal Enthalpies -1876.563927 Eh
Sum of electronic and thermal Free Energies -1876.649014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -1.5941 2.2653 2.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8205 -173.7612 -189.9323 0.0007 -0.0049 1.7838

Report data Creative Commons License
This HTML file Creative Commons License