GENERAL INFO

Title: 000284661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO4S
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: -1601.64932491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4601 -0.9198 -0.4577 4.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2128 -178.1158 -167.5309 -8.6651 7.3945 2.7288

JOB |

Energies

Energy Value Units
SCF Done: -1601.64929467 Eh
Zero-point correction 0.354364 Eh
Thermal correction to Energy 0.380234 Eh
Thermal correction to Enthalpy 0.381178 Eh
Thermal correction to Gibbs Free Energy 0.295697 Eh
Sum of electronic and zero-point Energies -1601.294931 Eh
Sum of electronic and thermal Energies -1601.269061 Eh
Sum of electronic and thermal Enthalpies -1601.268116 Eh
Sum of electronic and thermal Free Energies -1601.353597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5257 -0.4885 0.4744 4.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4408 -176.4692 -167.3877 14.4573 5.4176 -1.2846

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