GENERAL INFO

Title: 000233054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3S
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: -1449.21005163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2092 3.9454 -0.0121 4.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3893 -160.2653 -152.7357 12.1200 -4.1943 4.3295

JOB |

Energies

Energy Value Units
SCF Done: -1449.21012619 Eh
Zero-point correction 0.318379 Eh
Thermal correction to Energy 0.340177 Eh
Thermal correction to Enthalpy 0.341121 Eh
Thermal correction to Gibbs Free Energy 0.266072 Eh
Sum of electronic and zero-point Energies -1448.891747 Eh
Sum of electronic and thermal Energies -1448.869950 Eh
Sum of electronic and thermal Enthalpies -1448.869005 Eh
Sum of electronic and thermal Free Energies -1448.944054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6927 4.1709 -0.4306 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1519 -154.7944 -153.6903 15.2917 -6.1389 3.8288

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