GENERAL INFO

Title: 000211965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N3O5S
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: -1674.49641224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6711 -0.4205 0.6802 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1275 -169.0859 -176.8480 -5.0925 -7.9838 -7.0229

JOB |

Energies

Energy Value Units
SCF Done: -1674.49638287 Eh
Zero-point correction 0.397870 Eh
Thermal correction to Energy 0.426475 Eh
Thermal correction to Enthalpy 0.427419 Eh
Thermal correction to Gibbs Free Energy 0.334631 Eh
Sum of electronic and zero-point Energies -1674.098513 Eh
Sum of electronic and thermal Energies -1674.069908 Eh
Sum of electronic and thermal Enthalpies -1674.068964 Eh
Sum of electronic and thermal Free Energies -1674.161752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6907 0.5730 -0.4125 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4691 -181.9080 -165.0034 7.1957 -2.3203 -0.7637

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