GENERAL INFO

Title: 000262766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168189
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: -1601.85110548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6343 -0.9768 -0.2904 2.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7123 -163.5059 -165.4469 -0.5787 8.0161 -0.5580

JOB |

Energies

Energy Value Units
SCF Done: -1601.85107645 Eh
Zero-point correction 0.358882 Eh
Thermal correction to Energy 0.384082 Eh
Thermal correction to Enthalpy 0.385026 Eh
Thermal correction to Gibbs Free Energy 0.299045 Eh
Sum of electronic and zero-point Energies -1601.492195 Eh
Sum of electronic and thermal Energies -1601.466995 Eh
Sum of electronic and thermal Enthalpies -1601.466050 Eh
Sum of electronic and thermal Free Energies -1601.552032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3551 1.5525 -0.1500 2.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7650 -163.1948 -166.4312 3.0007 -6.6175 -1.0307

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