GENERAL INFO

Title: 000291231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO3S
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: -1447.98442493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0155 5.5598 0.0377 6.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7476 -154.9276 -155.2019 -10.6757 -0.0105 -0.1467

JOB |

Energies

Energy Value Units
SCF Done: -1447.98448055 Eh
Zero-point correction 0.293859 Eh
Thermal correction to Energy 0.314386 Eh
Thermal correction to Enthalpy 0.315330 Eh
Thermal correction to Gibbs Free Energy 0.242912 Eh
Sum of electronic and zero-point Energies -1447.690622 Eh
Sum of electronic and thermal Energies -1447.670094 Eh
Sum of electronic and thermal Enthalpies -1447.669150 Eh
Sum of electronic and thermal Free Energies -1447.741569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5784 5.8503 -0.0349 6.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2894 -151.8476 -155.2020 14.0298 -0.0789 0.1103

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