GENERAL INFO

Title: 000229208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O8S
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: -1708.29528807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9868 3.2309 -0.8171 6.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2541 -183.3589 -155.0108 -15.5983 20.3411 15.2514

JOB |

Energies

Energy Value Units
SCF Done: -1708.29527733 Eh
Zero-point correction 0.353042 Eh
Thermal correction to Energy 0.382541 Eh
Thermal correction to Enthalpy 0.383485 Eh
Thermal correction to Gibbs Free Energy 0.291650 Eh
Sum of electronic and zero-point Energies -1707.942235 Eh
Sum of electronic and thermal Energies -1707.912736 Eh
Sum of electronic and thermal Enthalpies -1707.911792 Eh
Sum of electronic and thermal Free Energies -1708.003628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5033 -2.1600 -0.0244 6.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2516 -186.6102 -159.3117 -4.2143 -13.7275 -19.4168

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