GENERAL INFO

Title: 000291184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2S
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: -1372.88365240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8897 -7.4721 1.5737 7.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7941 -155.2417 -135.6247 16.1605 4.8338 6.9831

JOB |

Energies

Energy Value Units
SCF Done: -1372.88369534 Eh
Zero-point correction 0.292849 Eh
Thermal correction to Energy 0.312779 Eh
Thermal correction to Enthalpy 0.313723 Eh
Thermal correction to Gibbs Free Energy 0.242333 Eh
Sum of electronic and zero-point Energies -1372.590847 Eh
Sum of electronic and thermal Energies -1372.570916 Eh
Sum of electronic and thermal Enthalpies -1372.569972 Eh
Sum of electronic and thermal Free Energies -1372.641363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0751 7.5096 1.0855 7.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4469 -152.8432 -135.3783 15.2459 -6.0964 -4.8908

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