GENERAL INFO

Title: 000218749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O6S2
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: -1878.64335148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9163 -2.3757 -4.1908 5.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3700 -150.1756 -159.1802 -1.3441 -17.6800 -0.9734

JOB |

Energies

Energy Value Units
SCF Done: -1878.64333962 Eh
Zero-point correction 0.314494 Eh
Thermal correction to Energy 0.341277 Eh
Thermal correction to Enthalpy 0.342222 Eh
Thermal correction to Gibbs Free Energy 0.250131 Eh
Sum of electronic and zero-point Energies -1878.328845 Eh
Sum of electronic and thermal Energies -1878.302062 Eh
Sum of electronic and thermal Enthalpies -1878.301118 Eh
Sum of electronic and thermal Free Energies -1878.393208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7991 -4.7401 1.0852 5.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2942 -153.5980 -153.4766 6.6173 -11.5656 3.6424

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