GENERAL INFO

Title: 000281457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO4S
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: -1641.03928842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9615 1.8176 -2.1031 2.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6299 -174.7506 -164.6192 -12.2312 5.1495 8.0626

JOB |

Energies

Energy Value Units
SCF Done: -1641.03925309 Eh
Zero-point correction 0.384917 Eh
Thermal correction to Energy 0.411858 Eh
Thermal correction to Enthalpy 0.412803 Eh
Thermal correction to Gibbs Free Energy 0.324707 Eh
Sum of electronic and zero-point Energies -1640.654336 Eh
Sum of electronic and thermal Energies -1640.627395 Eh
Sum of electronic and thermal Enthalpies -1640.626450 Eh
Sum of electronic and thermal Free Energies -1640.714546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1866 0.3107 2.6728 2.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6245 -162.4893 -173.1933 -8.0212 -11.0917 -6.6743

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