GENERAL INFO

Title: 000239947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N3O8S
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: -1785.68916489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9242 1.1054 6.1714 10.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0674 -166.6679 -172.5859 12.9786 20.5799 5.8929

JOB |

Energies

Energy Value Units
SCF Done: -1785.68916161 Eh
Zero-point correction 0.391349 Eh
Thermal correction to Energy 0.421511 Eh
Thermal correction to Enthalpy 0.422456 Eh
Thermal correction to Gibbs Free Energy 0.327758 Eh
Sum of electronic and zero-point Energies -1785.297812 Eh
Sum of electronic and thermal Energies -1785.267650 Eh
Sum of electronic and thermal Enthalpies -1785.266706 Eh
Sum of electronic and thermal Free Energies -1785.361404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9232 1.0112 6.1889 10.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9463 -166.5252 -173.0561 12.2445 20.1208 6.2689

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