GENERAL INFO

Title: 000228046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O7S2
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: -2068.00498802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3277 8.1004 -5.6275 12.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0669 -179.9420 -181.7418 20.3868 17.7420 5.1354

JOB |

Energies

Energy Value Units
SCF Done: -2068.00484825 Eh
Zero-point correction 0.338230 Eh
Thermal correction to Energy 0.365347 Eh
Thermal correction to Enthalpy 0.366291 Eh
Thermal correction to Gibbs Free Energy 0.277500 Eh
Sum of electronic and zero-point Energies -2067.666619 Eh
Sum of electronic and thermal Energies -2067.639501 Eh
Sum of electronic and thermal Enthalpies -2067.638557 Eh
Sum of electronic and thermal Free Energies -2067.727348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8550 -10.1608 -0.8648 12.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0642 -183.6693 -176.5599 11.4741 -25.4736 -5.4991

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