GENERAL INFO

Title: 000279686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O5S
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: -1619.04660809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2263 -5.2643 0.0604 5.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6875 -161.4339 -176.7119 3.4866 26.2766 0.5197

JOB |

Energies

Energy Value Units
SCF Done: -1619.04657657 Eh
Zero-point correction 0.381359 Eh
Thermal correction to Energy 0.407047 Eh
Thermal correction to Enthalpy 0.407991 Eh
Thermal correction to Gibbs Free Energy 0.322899 Eh
Sum of electronic and zero-point Energies -1618.665217 Eh
Sum of electronic and thermal Energies -1618.639529 Eh
Sum of electronic and thermal Enthalpies -1618.638585 Eh
Sum of electronic and thermal Free Energies -1618.723678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7224 1.8066 -3.9440 5.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7720 -158.5834 -169.7594 16.8598 16.5708 -4.1694

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