GENERAL INFO

Title: 000262227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6N4O7S
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: -1564.76477069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0308 -4.0254 3.7511 11.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9541 -135.3048 -141.6317 9.6731 -14.5940 1.2340

JOB |

Energies

Energy Value Units
SCF Done: -1564.76478476 Eh
Zero-point correction 0.173951 Eh
Thermal correction to Energy 0.194502 Eh
Thermal correction to Enthalpy 0.195447 Eh
Thermal correction to Gibbs Free Energy 0.120356 Eh
Sum of electronic and zero-point Energies -1564.590834 Eh
Sum of electronic and thermal Energies -1564.570282 Eh
Sum of electronic and thermal Enthalpies -1564.569338 Eh
Sum of electronic and thermal Free Energies -1564.644429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0156 4.2498 -3.5376 11.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5971 -135.3636 -142.4208 -11.0107 13.8502 1.9613

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