GENERAL INFO

Title: 000286211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO3S
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: -1525.34778261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7196 4.9791 -1.4155 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7648 -165.6686 -171.4242 13.5879 5.6243 -3.7961

JOB |

Energies

Energy Value Units
SCF Done: -1525.34768392 Eh
Zero-point correction 0.329173 Eh
Thermal correction to Energy 0.353014 Eh
Thermal correction to Enthalpy 0.353958 Eh
Thermal correction to Gibbs Free Energy 0.272984 Eh
Sum of electronic and zero-point Energies -1525.018511 Eh
Sum of electronic and thermal Energies -1524.994670 Eh
Sum of electronic and thermal Enthalpies -1524.993726 Eh
Sum of electronic and thermal Free Energies -1525.074700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1261 4.9888 1.5520 5.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2521 -161.7821 -171.6368 -18.1466 4.6609 3.5694

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