GENERAL INFO

Title: 000266869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4S
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: -1579.54717989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9534 -3.2870 -0.6486 6.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4685 -162.9334 -176.7666 -17.6178 15.9951 -4.5646

JOB |

Energies

Energy Value Units
SCF Done: -1579.54721750 Eh
Zero-point correction 0.336041 Eh
Thermal correction to Energy 0.360363 Eh
Thermal correction to Enthalpy 0.361308 Eh
Thermal correction to Gibbs Free Energy 0.278305 Eh
Sum of electronic and zero-point Energies -1579.211176 Eh
Sum of electronic and thermal Energies -1579.186854 Eh
Sum of electronic and thermal Enthalpies -1579.185910 Eh
Sum of electronic and thermal Free Energies -1579.268913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4467 4.0964 0.4878 6.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6292 -169.7430 -168.3335 -3.1648 -24.3500 5.4224

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