GENERAL INFO

Title: 000229190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O4S
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: -1418.91840305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2892 7.5234 5.9340 10.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9174 -137.2393 -137.8071 27.3443 -14.1628 11.8999

JOB |

Energies

Energy Value Units
SCF Done: -1418.91842619 Eh
Zero-point correction 0.238719 Eh
Thermal correction to Energy 0.259717 Eh
Thermal correction to Enthalpy 0.260661 Eh
Thermal correction to Gibbs Free Energy 0.184626 Eh
Sum of electronic and zero-point Energies -1418.679707 Eh
Sum of electronic and thermal Energies -1418.658710 Eh
Sum of electronic and thermal Enthalpies -1418.657765 Eh
Sum of electronic and thermal Free Energies -1418.733800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0519 8.4302 -1.5889 10.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6816 -124.5485 -139.2320 14.6728 -31.4802 5.7459

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