GENERAL INFO

Title: 000247151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O8S2
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: -2054.50404220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3248 1.6686 -3.7632 5.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4276 -185.9224 -176.5588 -61.7392 18.8824 -0.4582

JOB |

Energies

Energy Value Units
SCF Done: -2054.50407998 Eh
Zero-point correction 0.406639 Eh
Thermal correction to Energy 0.438333 Eh
Thermal correction to Enthalpy 0.439278 Eh
Thermal correction to Gibbs Free Energy 0.337522 Eh
Sum of electronic and zero-point Energies -2054.097441 Eh
Sum of electronic and thermal Energies -2054.065747 Eh
Sum of electronic and thermal Enthalpies -2054.064802 Eh
Sum of electronic and thermal Free Energies -2054.166558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6171 2.4894 -4.0455 5.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3914 -187.4531 -177.7891 -61.1654 0.0125 7.5381

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