GENERAL INFO

Title: 000254338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N6O6S
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: -1639.39749014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4688 0.5822 -0.0001 5.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2340 -169.3984 -147.3717 -19.5262 -0.0116 -0.0154

JOB |

Energies

Energy Value Units
SCF Done: -1639.39750032 Eh
Zero-point correction 0.228667 Eh
Thermal correction to Energy 0.252037 Eh
Thermal correction to Enthalpy 0.252981 Eh
Thermal correction to Gibbs Free Energy 0.171866 Eh
Sum of electronic and zero-point Energies -1639.168834 Eh
Sum of electronic and thermal Energies -1639.145464 Eh
Sum of electronic and thermal Enthalpies -1639.144519 Eh
Sum of electronic and thermal Free Energies -1639.225634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4648 0.6202 0.0002 5.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3333 -169.0430 -147.3717 19.7381 -0.0004 0.0047

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