GENERAL INFO

Title: 000224055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131332
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: -1413.32680995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5117 6.5904 3.2842 8.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5786 -152.8874 -144.9649 -19.2547 -12.6535 -2.1837

JOB |

Energies

Energy Value Units
SCF Done: -1413.32681632 Eh
Zero-point correction 0.340300 Eh
Thermal correction to Energy 0.363361 Eh
Thermal correction to Enthalpy 0.364305 Eh
Thermal correction to Gibbs Free Energy 0.284971 Eh
Sum of electronic and zero-point Energies -1412.986517 Eh
Sum of electronic and thermal Energies -1412.963455 Eh
Sum of electronic and thermal Enthalpies -1412.962511 Eh
Sum of electronic and thermal Free Energies -1413.041845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5255 6.5270 3.3940 8.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0014 -151.5009 -145.1241 -17.2140 -12.2039 -2.0049

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