GENERAL INFO

Title: 000229176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O4S2
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: -1723.53793592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0213 0.7311 -2.6100 6.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8363 -152.7616 -135.8203 12.9497 -8.4601 13.7959

JOB |

Energies

Energy Value Units
SCF Done: -1723.53802402 Eh
Zero-point correction 0.215791 Eh
Thermal correction to Energy 0.236814 Eh
Thermal correction to Enthalpy 0.237758 Eh
Thermal correction to Gibbs Free Energy 0.161525 Eh
Sum of electronic and zero-point Energies -1723.322233 Eh
Sum of electronic and thermal Energies -1723.301210 Eh
Sum of electronic and thermal Enthalpies -1723.300266 Eh
Sum of electronic and thermal Free Energies -1723.376499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0574 -0.4556 -2.5895 6.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2524 -148.9384 -139.6389 12.0350 9.9162 -15.3920

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