GENERAL INFO

Title: 000233129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O4S
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: -1617.71525809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6222 4.3267 -2.6925 6.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3240 -174.6122 -170.9807 9.8512 -29.5983 -0.2922

JOB |

Energies

Energy Value Units
SCF Done: -1617.71528156 Eh
Zero-point correction 0.344201 Eh
Thermal correction to Energy 0.368606 Eh
Thermal correction to Enthalpy 0.369551 Eh
Thermal correction to Gibbs Free Energy 0.286290 Eh
Sum of electronic and zero-point Energies -1617.371080 Eh
Sum of electronic and thermal Energies -1617.346675 Eh
Sum of electronic and thermal Enthalpies -1617.345731 Eh
Sum of electronic and thermal Free Energies -1617.428992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9166 5.0449 2.5582 6.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4228 -169.5450 -174.3792 -16.7459 -26.7198 4.4551

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