GENERAL INFO

Title: 000284391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180002
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: -1413.33097726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4587 6.0306 2.3495 7.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0720 -152.6217 -153.7666 14.8144 7.3114 -1.3050

JOB |

Energies

Energy Value Units
SCF Done: -1413.33091674 Eh
Zero-point correction 0.342824 Eh
Thermal correction to Energy 0.364462 Eh
Thermal correction to Enthalpy 0.365406 Eh
Thermal correction to Gibbs Free Energy 0.290473 Eh
Sum of electronic and zero-point Energies -1412.988093 Eh
Sum of electronic and thermal Energies -1412.966455 Eh
Sum of electronic and thermal Enthalpies -1412.965510 Eh
Sum of electronic and thermal Free Energies -1413.040444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8729 -5.9121 -1.7538 7.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4210 -150.0526 -153.0843 -15.4143 -5.8516 -0.1914

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