GENERAL INFO

Title: 000257115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2S
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: -1280.92181927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4102 -0.4993 1.8806 5.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5366 -124.1109 -142.9626 -5.6831 -12.3290 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1280.92176181 Eh
Zero-point correction 0.374991 Eh
Thermal correction to Energy 0.398617 Eh
Thermal correction to Enthalpy 0.399561 Eh
Thermal correction to Gibbs Free Energy 0.319862 Eh
Sum of electronic and zero-point Energies -1280.546771 Eh
Sum of electronic and thermal Energies -1280.523145 Eh
Sum of electronic and thermal Enthalpies -1280.522201 Eh
Sum of electronic and thermal Free Energies -1280.601900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3210 0.0884 -2.1778 5.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9471 -124.9785 -141.9025 7.8631 8.2700 -4.2996

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