GENERAL INFO

Title: 000232007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N4O8S2
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: -2352.95099147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6068 -2.7698 11.3454 11.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1771 -193.8346 -226.5357 -25.0607 -4.7951 2.5806

JOB |

Energies

Energy Value Units
SCF Done: -2352.95087544 Eh
Zero-point correction 0.424014 Eh
Thermal correction to Energy 0.459692 Eh
Thermal correction to Enthalpy 0.460637 Eh
Thermal correction to Gibbs Free Energy 0.346134 Eh
Sum of electronic and zero-point Energies -2352.526861 Eh
Sum of electronic and thermal Energies -2352.491183 Eh
Sum of electronic and thermal Enthalpies -2352.490239 Eh
Sum of electronic and thermal Free Energies -2352.604741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9223 4.5524 10.6736 11.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6533 -206.2416 -215.4925 -23.8911 10.8130 -12.1307

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