GENERAL INFO

Title: 000286230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO4S
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: -1524.35588541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4601 5.7833 -0.5926 5.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0890 -159.7082 -155.9361 24.3540 4.1680 2.0589

JOB |

Energies

Energy Value Units
SCF Done: -1524.35586045 Eh
Zero-point correction 0.321799 Eh
Thermal correction to Energy 0.345376 Eh
Thermal correction to Enthalpy 0.346320 Eh
Thermal correction to Gibbs Free Energy 0.264221 Eh
Sum of electronic and zero-point Energies -1524.034061 Eh
Sum of electronic and thermal Energies -1524.010484 Eh
Sum of electronic and thermal Enthalpies -1524.009540 Eh
Sum of electronic and thermal Free Energies -1524.091640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6845 5.7592 0.6064 5.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6034 -155.9920 -156.2864 -24.0518 3.7403 -2.8906

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