GENERAL INFO

Title: 000273048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO2S
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: -1413.28865119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0500 1.6780 -3.7218 4.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2277 -135.5997 -156.1772 -12.8628 10.5045 11.5960

JOB |

Energies

Energy Value Units
SCF Done: -1413.28861469 Eh
Zero-point correction 0.340309 Eh
Thermal correction to Energy 0.363733 Eh
Thermal correction to Enthalpy 0.364677 Eh
Thermal correction to Gibbs Free Energy 0.283859 Eh
Sum of electronic and zero-point Energies -1412.948305 Eh
Sum of electronic and thermal Energies -1412.924882 Eh
Sum of electronic and thermal Enthalpies -1412.923937 Eh
Sum of electronic and thermal Free Energies -1413.004756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3595 0.4423 -3.8866 4.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9623 -127.4971 -158.4248 -2.8691 12.6698 3.8878

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