GENERAL INFO

Title: 000188826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 1 O 6 S 1
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: -1750.76453714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9919 1.1921 0.9903 3.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8217 -213.5783 -183.2084 -63.2663 -11.5437 -2.5686

JOB |

Energies

Energy Value Units
SCF Done: -1750.76451309 Eh
Zero-point correction 0.345735 Eh
Thermal correction to Energy 0.370764 Eh
Thermal correction to Enthalpy 0.371708 Eh
Thermal correction to Gibbs Free Energy 0.291654 Eh
Sum of electronic and zero-point Energies -1750.418778 Eh
Sum of electronic and thermal Energies -1750.393749 Eh
Sum of electronic and thermal Enthalpies -1750.392805 Eh
Sum of electronic and thermal Free Energies -1750.472859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0180 1.1269 0.9871 3.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9217 -210.5748 -183.1626 -64.1870 -11.3901 -2.1345

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