GENERAL INFO

Title: 000224662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O4S2
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: -1609.55863416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6640 3.8519 -3.4578 10.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0246 -120.9654 -117.8420 -14.5179 -9.8369 -9.6568

JOB |

Energies

Energy Value Units
SCF Done: -1609.55855268 Eh
Zero-point correction 0.203230 Eh
Thermal correction to Energy 0.221603 Eh
Thermal correction to Enthalpy 0.222547 Eh
Thermal correction to Gibbs Free Energy 0.155259 Eh
Sum of electronic and zero-point Energies -1609.355322 Eh
Sum of electronic and thermal Energies -1609.336950 Eh
Sum of electronic and thermal Enthalpies -1609.336006 Eh
Sum of electronic and thermal Free Energies -1609.403293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3361 -4.9765 2.7545 10.0917

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1543 -116.7700 -120.6974 13.3555 13.3241 -7.9309

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