GENERAL INFO

Title: 000279417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO5S
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: -1602.09162510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3550 -0.5914 -5.0348 5.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5432 -142.0799 -164.0787 -3.8992 -1.7412 -4.7188

JOB |

Energies

Energy Value Units
SCF Done: -1602.09165567 Eh
Zero-point correction 0.372190 Eh
Thermal correction to Energy 0.398966 Eh
Thermal correction to Enthalpy 0.399911 Eh
Thermal correction to Gibbs Free Energy 0.309140 Eh
Sum of electronic and zero-point Energies -1601.719466 Eh
Sum of electronic and thermal Energies -1601.692689 Eh
Sum of electronic and thermal Enthalpies -1601.691745 Eh
Sum of electronic and thermal Free Energies -1601.782516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2604 2.4009 4.6586 5.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2079 -151.8938 -164.0601 -6.2665 6.4454 -2.3035

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