GENERAL INFO

Title: 000220695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2OS4
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: -2325.94910206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 -3.7721 -0.8757 3.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4846 -149.7814 -152.9777 5.1582 -22.8591 -0.8222

JOB |

Energies

Energy Value Units
SCF Done: -2325.94909542 Eh
Zero-point correction 0.407444 Eh
Thermal correction to Energy 0.434317 Eh
Thermal correction to Enthalpy 0.435261 Eh
Thermal correction to Gibbs Free Energy 0.345521 Eh
Sum of electronic and zero-point Energies -2325.541652 Eh
Sum of electronic and thermal Energies -2325.514778 Eh
Sum of electronic and thermal Enthalpies -2325.513834 Eh
Sum of electronic and thermal Free Energies -2325.603574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1109 0.2159 3.8719 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9413 -161.9620 -149.6416 -18.8176 0.9165 0.9238

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