GENERAL INFO

Title: 000261795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O10S2
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: -2127.53319180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4550 0.2949 0.3749 0.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9035 -179.0914 -174.5548 11.2360 -2.9837 -20.4982

JOB |

Energies

Energy Value Units
SCF Done: -2127.53310910 Eh
Zero-point correction 0.380847 Eh
Thermal correction to Energy 0.413035 Eh
Thermal correction to Enthalpy 0.413979 Eh
Thermal correction to Gibbs Free Energy 0.313935 Eh
Sum of electronic and zero-point Energies -2127.152262 Eh
Sum of electronic and thermal Energies -2127.120074 Eh
Sum of electronic and thermal Enthalpies -2127.119130 Eh
Sum of electronic and thermal Free Energies -2127.219174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3781 -0.4257 0.3321 0.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0705 -186.5377 -169.8061 1.6458 7.9613 17.9384

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