GENERAL INFO

Title: 000258126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H27N3S2
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: -2041.69711959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1773 -1.3792 1.5008 2.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6717 -195.3838 -198.0275 -9.4671 -2.4680 9.5077

JOB |

Energies

Energy Value Units
SCF Done: -2041.69706357 Eh
Zero-point correction 0.477330 Eh
Thermal correction to Energy 0.506331 Eh
Thermal correction to Enthalpy 0.507276 Eh
Thermal correction to Gibbs Free Energy 0.411566 Eh
Sum of electronic and zero-point Energies -2041.219733 Eh
Sum of electronic and thermal Energies -2041.190732 Eh
Sum of electronic and thermal Enthalpies -2041.189788 Eh
Sum of electronic and thermal Free Energies -2041.285498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0123 1.5006 -1.5056 2.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3510 -197.7292 -198.8505 9.3642 3.3861 8.4982

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