GENERAL INFO

Title: 000286467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O6S
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: -1425.41641319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3639 7.1861 -3.3787 8.0571

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3887 -123.9907 -138.9673 12.5659 -11.0754 2.6613

JOB |

Energies

Energy Value Units
SCF Done: -1425.41635174 Eh
Zero-point correction 0.296579 Eh
Thermal correction to Energy 0.319939 Eh
Thermal correction to Enthalpy 0.320883 Eh
Thermal correction to Gibbs Free Energy 0.239487 Eh
Sum of electronic and zero-point Energies -1425.119773 Eh
Sum of electronic and thermal Energies -1425.096413 Eh
Sum of electronic and thermal Enthalpies -1425.095468 Eh
Sum of electronic and thermal Free Energies -1425.176864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1855 7.8425 -1.8355 8.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1248 -129.3407 -138.0626 14.8151 -6.7463 6.6689

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