GENERAL INFO

Title: 000253388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O6S4
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: -2622.93924793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0167 -2.1553 0.1371 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.3070 -201.7850 -192.7907 -1.8490 -53.1154 0.3770

JOB |

Energies

Energy Value Units
SCF Done: -2622.93923705 Eh
Zero-point correction 0.366647 Eh
Thermal correction to Energy 0.399250 Eh
Thermal correction to Enthalpy 0.400195 Eh
Thermal correction to Gibbs Free Energy 0.290234 Eh
Sum of electronic and zero-point Energies -2622.572590 Eh
Sum of electronic and thermal Energies -2622.539987 Eh
Sum of electronic and thermal Enthalpies -2622.539042 Eh
Sum of electronic and thermal Free Energies -2622.649003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 0.1708 -2.1531 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.0010 -188.1329 -203.2396 51.6847 2.5801 0.8688

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