GENERAL INFO

Title: 000272705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO2S
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: -1417.04250752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7681 1.5262 -0.8850 3.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2376 -158.6130 -145.3740 0.6983 -2.8422 -4.4599

JOB |

Energies

Energy Value Units
SCF Done: -1417.04238798 Eh
Zero-point correction 0.408425 Eh
Thermal correction to Energy 0.433393 Eh
Thermal correction to Enthalpy 0.434337 Eh
Thermal correction to Gibbs Free Energy 0.352175 Eh
Sum of electronic and zero-point Energies -1416.633963 Eh
Sum of electronic and thermal Energies -1416.608995 Eh
Sum of electronic and thermal Enthalpies -1416.608051 Eh
Sum of electronic and thermal Free Energies -1416.690213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7783 1.2039 1.2660 3.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1230 -143.0184 -159.4803 2.9752 -1.9919 -0.4099

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