GENERAL INFO

Title: 000059071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -1304.07960216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1985 0.3306 1.2142 1.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7469 -132.1826 -141.1334 10.8806 -3.3096 -2.9108

JOB |

Energies

Energy Value Units
SCF Done: -1304.07963275 Eh
Zero-point correction 0.415771 Eh
Thermal correction to Energy 0.439791 Eh
Thermal correction to Enthalpy 0.440736 Eh
Thermal correction to Gibbs Free Energy 0.358826 Eh
Sum of electronic and zero-point Energies -1303.663862 Eh
Sum of electronic and thermal Energies -1303.639841 Eh
Sum of electronic and thermal Enthalpies -1303.638897 Eh
Sum of electronic and thermal Free Energies -1303.720807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1901 -0.2832 -1.2344 1.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8440 -131.9104 -141.1988 -10.7747 3.5011 -2.5389

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