GENERAL INFO

Title: 000279359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175523
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: -1641.09864669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 1.6604 -1.6257 2.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7830 -171.7211 -165.5943 7.9813 -6.3370 10.0694

JOB |

Energies

Energy Value Units
SCF Done: -1641.09850132 Eh
Zero-point correction 0.385561 Eh
Thermal correction to Energy 0.411564 Eh
Thermal correction to Enthalpy 0.412509 Eh
Thermal correction to Gibbs Free Energy 0.324399 Eh
Sum of electronic and zero-point Energies -1640.712941 Eh
Sum of electronic and thermal Energies -1640.686937 Eh
Sum of electronic and thermal Enthalpies -1640.685993 Eh
Sum of electronic and thermal Free Energies -1640.774102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6783 -1.8760 -1.5128 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8353 -174.4609 -164.2945 7.3622 4.8694 -10.0063

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