GENERAL INFO

Title: 000222598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O4S2
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: -1645.26157998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3515 1.6887 -1.0198 4.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0868 -125.6078 -128.8397 -8.3911 -2.3121 -8.1414

JOB |

Energies

Energy Value Units
SCF Done: -1645.26157435 Eh
Zero-point correction 0.166234 Eh
Thermal correction to Energy 0.183468 Eh
Thermal correction to Enthalpy 0.184412 Eh
Thermal correction to Gibbs Free Energy 0.117522 Eh
Sum of electronic and zero-point Energies -1645.095340 Eh
Sum of electronic and thermal Energies -1645.078106 Eh
Sum of electronic and thermal Enthalpies -1645.077162 Eh
Sum of electronic and thermal Free Energies -1645.144053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4484 -0.6716 -1.6096 4.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5967 -134.1928 -120.1276 -8.0043 -4.7206 1.0655

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