GENERAL INFO

Title: 000288125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N3O6S
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: -1596.17714468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5597 0.0281 -3.1488 3.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7400 -143.2714 -153.7856 2.9572 -2.4549 4.3080

JOB |

Energies

Energy Value Units
SCF Done: -1596.17721995 Eh
Zero-point correction 0.355334 Eh
Thermal correction to Energy 0.382267 Eh
Thermal correction to Enthalpy 0.383211 Eh
Thermal correction to Gibbs Free Energy 0.297073 Eh
Sum of electronic and zero-point Energies -1595.821886 Eh
Sum of electronic and thermal Energies -1595.794953 Eh
Sum of electronic and thermal Enthalpies -1595.794009 Eh
Sum of electronic and thermal Free Energies -1595.880147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0169 -0.0002 3.3637 3.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9155 -153.4921 -156.5957 -14.6483 3.7681 6.3626

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