GENERAL INFO

Title: 000202863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 2 S 1
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: -1280.66932267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9213 3.1163 -0.0815 5.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1455 -128.5518 -134.4280 13.4149 0.2431 0.1851

JOB |

Energies

Energy Value Units
SCF Done: -1280.66929982 Eh
Zero-point correction 0.371449 Eh
Thermal correction to Energy 0.394260 Eh
Thermal correction to Enthalpy 0.395204 Eh
Thermal correction to Gibbs Free Energy 0.317228 Eh
Sum of electronic and zero-point Energies -1280.297851 Eh
Sum of electronic and thermal Energies -1280.275040 Eh
Sum of electronic and thermal Enthalpies -1280.274095 Eh
Sum of electronic and thermal Free Energies -1280.352072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1263 -2.8394 -0.0901 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9776 -125.8595 -134.4255 12.2763 -0.0777 0.2669

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