GENERAL INFO

Title: 000288126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O6S
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: -1517.67661437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 -1.2673 -1.8357 2.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2814 -123.9147 -141.9596 -3.4781 -13.7023 8.9030

JOB |

Energies

Energy Value Units
SCF Done: -1517.67662127 Eh
Zero-point correction 0.298864 Eh
Thermal correction to Energy 0.322559 Eh
Thermal correction to Enthalpy 0.323503 Eh
Thermal correction to Gibbs Free Energy 0.241151 Eh
Sum of electronic and zero-point Energies -1517.377757 Eh
Sum of electronic and thermal Energies -1517.354062 Eh
Sum of electronic and thermal Enthalpies -1517.353118 Eh
Sum of electronic and thermal Free Energies -1517.435470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4974 1.6222 -1.4962 2.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3576 -134.9910 -145.8277 -21.5274 13.6632 2.7059

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