GENERAL INFO

Title: 000272855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO4S
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: -1564.99380871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6463 1.7512 2.4366 5.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1936 -159.0205 -168.6860 1.5518 2.5501 -13.2887

JOB |

Energies

Energy Value Units
SCF Done: -1564.99383392 Eh
Zero-point correction 0.372626 Eh
Thermal correction to Energy 0.398821 Eh
Thermal correction to Enthalpy 0.399765 Eh
Thermal correction to Gibbs Free Energy 0.312745 Eh
Sum of electronic and zero-point Energies -1564.621208 Eh
Sum of electronic and thermal Energies -1564.595013 Eh
Sum of electronic and thermal Enthalpies -1564.594069 Eh
Sum of electronic and thermal Free Energies -1564.681089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5706 -2.7142 -1.5272 5.5308

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2645 -168.8461 -158.0711 -4.3917 -2.2160 -12.6644

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