GENERAL INFO

Title: 000286329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28OS
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: -1441.22746714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 2.1391 -0.0052 2.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2037 -173.5551 -172.4602 -0.0244 -2.7764 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1441.22747417 Eh
Zero-point correction 0.455794 Eh
Thermal correction to Energy 0.483027 Eh
Thermal correction to Enthalpy 0.483971 Eh
Thermal correction to Gibbs Free Energy 0.393945 Eh
Sum of electronic and zero-point Energies -1440.771681 Eh
Sum of electronic and thermal Energies -1440.744448 Eh
Sum of electronic and thermal Enthalpies -1440.743503 Eh
Sum of electronic and thermal Free Energies -1440.833529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -2.1391 0.0012 2.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1416 -174.1375 -172.5218 -0.0033 2.1188 -0.0094

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