GENERAL INFO

Title: 000288725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO5S
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: -1639.99496866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4095 5.7914 2.9264 6.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4729 -152.4399 -179.5976 4.1104 14.5529 -4.4863

JOB |

Energies

Energy Value Units
SCF Done: -1639.99482326 Eh
Zero-point correction 0.378337 Eh
Thermal correction to Energy 0.403335 Eh
Thermal correction to Enthalpy 0.404279 Eh
Thermal correction to Gibbs Free Energy 0.321267 Eh
Sum of electronic and zero-point Energies -1639.616486 Eh
Sum of electronic and thermal Energies -1639.591488 Eh
Sum of electronic and thermal Enthalpies -1639.590544 Eh
Sum of electronic and thermal Free Energies -1639.673556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8723 5.7146 2.6486 6.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2937 -151.0449 -179.0247 2.4475 13.5849 -4.0731

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