GENERAL INFO

Title: 000262092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168688
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: -1059.06842415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4406 -3.4726 0.3394 6.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7520 -91.0542 -92.4634 -18.4392 8.2742 2.4779

JOB |

Energies

Energy Value Units
SCF Done: -1059.06840623 Eh
Zero-point correction 0.162513 Eh
Thermal correction to Energy 0.177123 Eh
Thermal correction to Enthalpy 0.178067 Eh
Thermal correction to Gibbs Free Energy 0.119052 Eh
Sum of electronic and zero-point Energies -1058.905893 Eh
Sum of electronic and thermal Energies -1058.891284 Eh
Sum of electronic and thermal Enthalpies -1058.890339 Eh
Sum of electronic and thermal Free Energies -1058.949354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5356 3.3341 0.1093 6.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6394 -89.8180 -92.2622 -17.1919 -5.2898 -4.0601

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