GENERAL INFO

Title: 000266077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26O4S
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: -1779.50014272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 -6.5575 0.0364 6.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4740 -207.3509 -178.3725 -0.0545 -1.5455 0.1608

JOB |

Energies

Energy Value Units
SCF Done: -1779.49990185 Eh
Zero-point correction 0.462628 Eh
Thermal correction to Energy 0.492121 Eh
Thermal correction to Enthalpy 0.493065 Eh
Thermal correction to Gibbs Free Energy 0.399278 Eh
Sum of electronic and zero-point Energies -1779.037274 Eh
Sum of electronic and thermal Energies -1779.007781 Eh
Sum of electronic and thermal Enthalpies -1779.006837 Eh
Sum of electronic and thermal Free Energies -1779.100624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0135 -6.5576 6.5577

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1749 -187.6833 -205.2676 12.6048 -0.0845 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License