GENERAL INFO

Title: 000211948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H28NOS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1495.68437863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4961 -0.0537 -5.6589 11.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6823 -133.6731 -143.5137 10.4912 6.0429 -3.8539

JOB |

Energies

Energy Value Units
SCF Done: -1495.68433429 Eh
Zero-point correction 0.467903 Eh
Thermal correction to Energy 0.493487 Eh
Thermal correction to Enthalpy 0.494431 Eh
Thermal correction to Gibbs Free Energy 0.409238 Eh
Sum of electronic and zero-point Energies -1495.216432 Eh
Sum of electronic and thermal Energies -1495.190847 Eh
Sum of electronic and thermal Enthalpies -1495.189903 Eh
Sum of electronic and thermal Free Energies -1495.275096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9831 -4.1333 1.1140 10.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4425 -137.7521 -145.5448 4.6935 2.9564 -3.5658

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