GENERAL INFO

Title: 000243428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O3S
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: -1581.75478236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9178 -4.1612 4.8731 6.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4838 -150.5762 -175.9083 9.4233 14.3326 2.6815

JOB |

Energies

Energy Value Units
SCF Done: -1581.75474439 Eh
Zero-point correction 0.363021 Eh
Thermal correction to Energy 0.390040 Eh
Thermal correction to Enthalpy 0.390984 Eh
Thermal correction to Gibbs Free Energy 0.301307 Eh
Sum of electronic and zero-point Energies -1581.391723 Eh
Sum of electronic and thermal Energies -1581.364704 Eh
Sum of electronic and thermal Enthalpies -1581.363760 Eh
Sum of electronic and thermal Free Energies -1581.453437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1237 3.8013 -5.2386 6.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2881 -155.3428 -176.6267 -8.1749 -12.1395 -2.8766

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