GENERAL INFO

Title: 000227002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O5S
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: -1571.38744870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5409 1.1995 8.4399 8.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9849 -171.8496 -155.3421 34.9227 -4.6108 1.0157

JOB |

Energies

Energy Value Units
SCF Done: -1571.38745075 Eh
Zero-point correction 0.275521 Eh
Thermal correction to Energy 0.299916 Eh
Thermal correction to Enthalpy 0.300860 Eh
Thermal correction to Gibbs Free Energy 0.215791 Eh
Sum of electronic and zero-point Energies -1571.111930 Eh
Sum of electronic and thermal Energies -1571.087535 Eh
Sum of electronic and thermal Enthalpies -1571.086591 Eh
Sum of electronic and thermal Free Energies -1571.171659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3357 -1.5552 -8.4407 8.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2288 -179.3473 -155.4275 -26.4077 4.2740 0.6983

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