GENERAL INFO

Title: 000276808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N7O3S
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: -1510.93064498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2803 2.5614 0.1427 5.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5083 -156.6466 -148.8901 -13.5246 15.1413 4.2570

JOB |

Energies

Energy Value Units
SCF Done: -1510.93063828 Eh
Zero-point correction 0.304410 Eh
Thermal correction to Energy 0.330018 Eh
Thermal correction to Enthalpy 0.330962 Eh
Thermal correction to Gibbs Free Energy 0.245294 Eh
Sum of electronic and zero-point Energies -1510.626228 Eh
Sum of electronic and thermal Energies -1510.600620 Eh
Sum of electronic and thermal Enthalpies -1510.599676 Eh
Sum of electronic and thermal Free Energies -1510.685344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2490 2.2878 -1.2952 5.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5762 -153.7214 -155.6093 -12.5486 7.1533 7.1775

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