GENERAL INFO

Title: 000285115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3S
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: -1059.07015583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2896 -4.9946 -2.2319 6.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1758 -89.8913 -91.9833 18.1190 -18.4345 -1.1013

JOB |

Energies

Energy Value Units
SCF Done: -1059.07016523 Eh
Zero-point correction 0.161695 Eh
Thermal correction to Energy 0.176934 Eh
Thermal correction to Enthalpy 0.177878 Eh
Thermal correction to Gibbs Free Energy 0.116741 Eh
Sum of electronic and zero-point Energies -1058.908470 Eh
Sum of electronic and thermal Energies -1058.893231 Eh
Sum of electronic and thermal Enthalpies -1058.892287 Eh
Sum of electronic and thermal Free Energies -1058.953425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3608 4.8761 2.3827 6.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7625 -90.5532 -92.3162 -19.9039 17.4141 -1.1359

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