GENERAL INFO

Title: 000241666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O5S2
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: -1894.81280293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9237 -1.8125 0.5640 4.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9129 -147.7275 -144.9071 25.3678 -25.7566 -6.0489

JOB |

Energies

Energy Value Units
SCF Done: -1894.81283129 Eh
Zero-point correction 0.294673 Eh
Thermal correction to Energy 0.319996 Eh
Thermal correction to Enthalpy 0.320941 Eh
Thermal correction to Gibbs Free Energy 0.235793 Eh
Sum of electronic and zero-point Energies -1894.518158 Eh
Sum of electronic and thermal Energies -1894.492835 Eh
Sum of electronic and thermal Enthalpies -1894.491891 Eh
Sum of electronic and thermal Free Energies -1894.577038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0215 -1.6299 -0.4159 4.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3460 -142.7754 -147.8305 -32.2198 -19.7954 6.6872

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