GENERAL INFO

Title: 000277961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O2S
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: -1394.84018348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8415 5.2698 1.7580 5.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9996 -165.1409 -135.5645 -15.1070 -14.6336 -2.9373

JOB |

Energies

Energy Value Units
SCF Done: -1394.84011272 Eh
Zero-point correction 0.384147 Eh
Thermal correction to Energy 0.410413 Eh
Thermal correction to Enthalpy 0.411357 Eh
Thermal correction to Gibbs Free Energy 0.323744 Eh
Sum of electronic and zero-point Energies -1394.455966 Eh
Sum of electronic and thermal Energies -1394.429700 Eh
Sum of electronic and thermal Enthalpies -1394.428756 Eh
Sum of electronic and thermal Free Energies -1394.516368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2375 3.6114 -4.0259 5.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5323 -142.2769 -156.9804 -18.7995 13.6445 8.9159

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