GENERAL INFO

Title: 000279363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28O2S
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: -1554.45012613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4222 -0.7279 -3.0496 3.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5145 -166.7532 -182.7124 3.8334 -12.3817 0.5032

JOB |

Energies

Energy Value Units
SCF Done: -1554.45003879 Eh
Zero-point correction 0.465078 Eh
Thermal correction to Energy 0.493628 Eh
Thermal correction to Enthalpy 0.494572 Eh
Thermal correction to Gibbs Free Energy 0.403056 Eh
Sum of electronic and zero-point Energies -1553.984960 Eh
Sum of electronic and thermal Energies -1553.956411 Eh
Sum of electronic and thermal Enthalpies -1553.955467 Eh
Sum of electronic and thermal Free Energies -1554.046983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3859 -0.1807 3.1339 3.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9297 -166.5425 -180.8079 -7.8461 10.2567 3.8211

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