GENERAL INFO

Title: 000274296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2S
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: -984.043239533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6471 0.1566 0.1826 0.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9572 -88.6117 -81.8302 0.8353 0.4687 1.5717

JOB |

Energies

Energy Value Units
SCF Done: -984.043205412 Eh
Zero-point correction 0.162760 Eh
Thermal correction to Energy 0.174539 Eh
Thermal correction to Enthalpy 0.175483 Eh
Thermal correction to Gibbs Free Energy 0.122566 Eh
Sum of electronic and zero-point Energies -983.880445 Eh
Sum of electronic and thermal Energies -983.868666 Eh
Sum of electronic and thermal Enthalpies -983.867722 Eh
Sum of electronic and thermal Free Energies -983.920640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6642 -0.1235 0.1430 0.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4463 -88.9565 -81.6350 0.7398 -1.4058 -0.0794

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