GENERAL INFO

Title: 000045758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 N 2 O 1 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1134.96259766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2695 -4.5779 -2.6164 6.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
72.5210 -105.5308 -97.6877 -0.0540 0.2318 -2.5359

JOB |

Energies

Energy Value Units
SCF Done: -1134.96251864 Eh
Zero-point correction 0.473381 Eh
Thermal correction to Energy 0.498130 Eh
Thermal correction to Enthalpy 0.499074 Eh
Thermal correction to Gibbs Free Energy 0.417301 Eh
Sum of electronic and zero-point Energies -1134.489137 Eh
Sum of electronic and thermal Energies -1134.464389 Eh
Sum of electronic and thermal Enthalpies -1134.463445 Eh
Sum of electronic and thermal Free Energies -1134.545218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9438 1.5622 4.1090 5.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
72.2066 -98.4907 -105.5786 2.4778 -2.5793 -3.5842

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