GENERAL INFO

Title: 000272860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2S
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: -1451.53503649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4091 1.6840 -1.3704 3.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4369 -147.5980 -169.1469 6.0537 -10.7468 -3.2003

JOB |

Energies

Energy Value Units
SCF Done: -1451.53502426 Eh
Zero-point correction 0.347521 Eh
Thermal correction to Energy 0.370898 Eh
Thermal correction to Enthalpy 0.371842 Eh
Thermal correction to Gibbs Free Energy 0.289139 Eh
Sum of electronic and zero-point Energies -1451.187503 Eh
Sum of electronic and thermal Energies -1451.164126 Eh
Sum of electronic and thermal Enthalpies -1451.163182 Eh
Sum of electronic and thermal Free Energies -1451.245885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4504 2.9222 1.3309 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1941 -145.4104 -169.8046 6.8821 -6.5665 -7.8278

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