GENERAL INFO

Title: 000272454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N3O7S
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: -1667.54363615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0243 -1.6911 6.6844 9.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9961 -153.2133 -167.5210 -23.9634 17.5920 -8.0541

JOB |

Energies

Energy Value Units
SCF Done: -1667.54355732 Eh
Zero-point correction 0.291280 Eh
Thermal correction to Energy 0.316392 Eh
Thermal correction to Enthalpy 0.317337 Eh
Thermal correction to Gibbs Free Energy 0.232918 Eh
Sum of electronic and zero-point Energies -1667.252277 Eh
Sum of electronic and thermal Energies -1667.227165 Eh
Sum of electronic and thermal Enthalpies -1667.226221 Eh
Sum of electronic and thermal Free Energies -1667.310639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5040 3.3727 5.4033 9.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4901 -157.3989 -163.8834 -26.2681 -15.5438 8.0289

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