GENERAL INFO

Title: 000294734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO3S
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: -1489.86854916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8149 -0.0266 -2.1621 3.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4891 -145.6561 -154.6718 1.5944 3.2786 7.7270

JOB |

Energies

Energy Value Units
SCF Done: -1489.86852559 Eh
Zero-point correction 0.370629 Eh
Thermal correction to Energy 0.395608 Eh
Thermal correction to Enthalpy 0.396553 Eh
Thermal correction to Gibbs Free Energy 0.311469 Eh
Sum of electronic and zero-point Energies -1489.497897 Eh
Sum of electronic and thermal Energies -1489.472917 Eh
Sum of electronic and thermal Enthalpies -1489.471973 Eh
Sum of electronic and thermal Free Energies -1489.557056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7507 0.9157 2.0467 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7147 -143.1011 -157.7875 -5.1822 -2.6935 4.3750

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