GENERAL INFO

Title: 000218741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O6S2
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: -1800.14129674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2767 0.8958 -0.6032 1.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0332 -138.2455 -134.3436 21.9280 -5.2444 -3.3160

JOB |

Energies

Energy Value Units
SCF Done: -1800.14122336 Eh
Zero-point correction 0.258451 Eh
Thermal correction to Energy 0.282475 Eh
Thermal correction to Enthalpy 0.283420 Eh
Thermal correction to Gibbs Free Energy 0.197713 Eh
Sum of electronic and zero-point Energies -1799.882772 Eh
Sum of electronic and thermal Energies -1799.858748 Eh
Sum of electronic and thermal Enthalpies -1799.857804 Eh
Sum of electronic and thermal Free Energies -1799.943510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2826 -1.0544 0.1956 1.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2906 -135.1665 -137.3458 -22.9506 -5.5063 -4.3809

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