GENERAL INFO

Title: 000272204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O2S
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: -1506.80561682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1085 0.6103 0.5921 3.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4049 -156.4358 -164.9019 -7.4935 5.7876 -5.9540

JOB |

Energies

Energy Value Units
SCF Done: -1506.80554313 Eh
Zero-point correction 0.369669 Eh
Thermal correction to Energy 0.391803 Eh
Thermal correction to Enthalpy 0.392747 Eh
Thermal correction to Gibbs Free Energy 0.317448 Eh
Sum of electronic and zero-point Energies -1506.435874 Eh
Sum of electronic and thermal Energies -1506.413740 Eh
Sum of electronic and thermal Enthalpies -1506.412796 Eh
Sum of electronic and thermal Free Energies -1506.488095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 3.1507 -0.6736 3.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8372 -159.5494 -164.4847 -8.3748 -4.4838 6.9519

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