GENERAL INFO

Title: 000223935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O6S
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: -1567.92165396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2288 5.3554 4.5856 8.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1640 -171.6136 -148.7975 10.7616 10.0052 12.6185

JOB |

Energies

Energy Value Units
SCF Done: -1567.92162143 Eh
Zero-point correction 0.222950 Eh
Thermal correction to Energy 0.245179 Eh
Thermal correction to Enthalpy 0.246124 Eh
Thermal correction to Gibbs Free Energy 0.167179 Eh
Sum of electronic and zero-point Energies -1567.698671 Eh
Sum of electronic and thermal Energies -1567.676442 Eh
Sum of electronic and thermal Enthalpies -1567.675498 Eh
Sum of electronic and thermal Free Energies -1567.754442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2682 -5.5339 -4.3300 8.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5753 -171.8263 -149.9496 -13.2328 -9.4986 11.9659

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