GENERAL INFO

Title: 000233206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1449.21512020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6698 1.3031 -6.1191 8.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5722 -129.4317 -150.1102 5.7567 -15.6206 -7.6993

JOB |

Energies

Energy Value Units
SCF Done: -1449.21507862 Eh
Zero-point correction 0.316658 Eh
Thermal correction to Energy 0.339454 Eh
Thermal correction to Enthalpy 0.340398 Eh
Thermal correction to Gibbs Free Energy 0.260488 Eh
Sum of electronic and zero-point Energies -1448.898420 Eh
Sum of electronic and thermal Energies -1448.875625 Eh
Sum of electronic and thermal Enthalpies -1448.874681 Eh
Sum of electronic and thermal Free Energies -1448.954590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9621 5.4489 6.1436 8.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3227 -149.2731 -153.5562 -12.9141 -11.3171 -8.0000

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