GENERAL INFO

Title: 000270146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O4S
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: -1545.17999827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5523 4.1325 2.9468 8.2882

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1444 -155.1497 -160.6295 -32.9001 -8.6734 -4.7988

JOB |

Energies

Energy Value Units
SCF Done: -1545.17993469 Eh
Zero-point correction 0.395147 Eh
Thermal correction to Energy 0.422605 Eh
Thermal correction to Enthalpy 0.423549 Eh
Thermal correction to Gibbs Free Energy 0.334710 Eh
Sum of electronic and zero-point Energies -1544.784787 Eh
Sum of electronic and thermal Energies -1544.757329 Eh
Sum of electronic and thermal Enthalpies -1544.756385 Eh
Sum of electronic and thermal Free Energies -1544.845225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4957 3.9396 3.3141 8.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6832 -155.9335 -160.9810 -31.7161 -10.1715 -4.1204

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