GENERAL INFO

Title: 000283997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22N2O6S4
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: -2545.52661602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0017 0.0015 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.0112 -161.4321 -160.2647 -2.0882 18.3849 9.3955

JOB |

Energies

Energy Value Units
SCF Done: -2545.52654852 Eh
Zero-point correction 0.331701 Eh
Thermal correction to Energy 0.359255 Eh
Thermal correction to Enthalpy 0.360199 Eh
Thermal correction to Gibbs Free Energy 0.268722 Eh
Sum of electronic and zero-point Energies -2545.194847 Eh
Sum of electronic and thermal Energies -2545.167294 Eh
Sum of electronic and thermal Enthalpies -2545.166349 Eh
Sum of electronic and thermal Free Energies -2545.257826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0006 -0.0022 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1111 -152.4981 -169.0920 -11.2191 14.6451 -3.3242

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