GENERAL INFO

Title: 000277854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177446
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: -1506.60502902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0615 2.3580 -4.3475 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7293 -137.6334 -166.6555 -2.5784 1.0577 31.1394

JOB |

Energies

Energy Value Units
SCF Done: -1506.60501966 Eh
Zero-point correction 0.359885 Eh
Thermal correction to Energy 0.384819 Eh
Thermal correction to Enthalpy 0.385763 Eh
Thermal correction to Gibbs Free Energy 0.300156 Eh
Sum of electronic and zero-point Energies -1506.245134 Eh
Sum of electronic and thermal Energies -1506.220201 Eh
Sum of electronic and thermal Enthalpies -1506.219257 Eh
Sum of electronic and thermal Free Energies -1506.304864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0401 -1.1265 -5.1342 5.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4469 -145.3795 -182.2306 1.4461 16.9535 5.3914

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