GENERAL INFO

Title: 000257658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O6S
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: -1529.95559016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.0237 5.7730 5.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6777 -130.5974 -156.8396 51.8937 0.2232 0.1932

JOB |

Energies

Energy Value Units
SCF Done: -1529.95559274 Eh
Zero-point correction 0.221636 Eh
Thermal correction to Energy 0.242293 Eh
Thermal correction to Enthalpy 0.243237 Eh
Thermal correction to Gibbs Free Energy 0.170146 Eh
Sum of electronic and zero-point Energies -1529.733956 Eh
Sum of electronic and thermal Energies -1529.713300 Eh
Sum of electronic and thermal Enthalpies -1529.712356 Eh
Sum of electronic and thermal Free Energies -1529.785447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 0.0118 -5.7730 5.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5149 -131.7588 -156.1930 -52.0163 -0.0991 0.0540

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