GENERAL INFO

Title: 000268522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O5S
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: -1438.81035156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2838 -0.0600 0.3285 7.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4195 -151.9806 -134.2414 15.3261 -5.0062 -3.9322

JOB |

Energies

Energy Value Units
SCF Done: -1438.81030367 Eh
Zero-point correction 0.227282 Eh
Thermal correction to Energy 0.247829 Eh
Thermal correction to Enthalpy 0.248773 Eh
Thermal correction to Gibbs Free Energy 0.174612 Eh
Sum of electronic and zero-point Energies -1438.583021 Eh
Sum of electronic and thermal Energies -1438.562474 Eh
Sum of electronic and thermal Enthalpies -1438.561530 Eh
Sum of electronic and thermal Free Energies -1438.635692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1590 -1.0338 0.9184 7.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3887 -147.4090 -134.7012 18.8564 5.4121 1.9587

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