GENERAL INFO

Title: 000295607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O2S
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: -1431.94378757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5990 -0.5965 1.9556 2.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4672 -144.4471 -166.0642 -4.2017 5.3502 11.9418

JOB |

Energies

Energy Value Units
SCF Done: -1431.94367035 Eh
Zero-point correction 0.375940 Eh
Thermal correction to Energy 0.398752 Eh
Thermal correction to Enthalpy 0.399696 Eh
Thermal correction to Gibbs Free Energy 0.323451 Eh
Sum of electronic and zero-point Energies -1431.567730 Eh
Sum of electronic and thermal Energies -1431.544919 Eh
Sum of electronic and thermal Enthalpies -1431.543974 Eh
Sum of electronic and thermal Free Energies -1431.620219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5573 -1.0918 1.7664 2.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0319 -151.5384 -158.4574 -5.8310 4.5677 15.4549

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