GENERAL INFO

Title: 000222111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O2S2
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: -1747.59734695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -1.5271 -6.9033 7.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3238 -144.9689 -155.8426 13.3630 13.8446 14.5678

JOB |

Energies

Energy Value Units
SCF Done: -1747.59735347 Eh
Zero-point correction 0.335167 Eh
Thermal correction to Energy 0.358436 Eh
Thermal correction to Enthalpy 0.359380 Eh
Thermal correction to Gibbs Free Energy 0.280345 Eh
Sum of electronic and zero-point Energies -1747.262187 Eh
Sum of electronic and thermal Energies -1747.238918 Eh
Sum of electronic and thermal Enthalpies -1747.237974 Eh
Sum of electronic and thermal Free Energies -1747.317009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4736 5.7989 -4.0195 7.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6162 -137.7063 -161.1676 17.1249 -8.9768 -1.6994

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