GENERAL INFO

Title: 000253195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158478
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: -983.826966794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5594 -1.7102 1.6523 6.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9299 -88.7173 -83.9427 -4.2382 -18.8862 3.8285

JOB |

Energies

Energy Value Units
SCF Done: -983.826938354 Eh
Zero-point correction 0.156559 Eh
Thermal correction to Energy 0.169979 Eh
Thermal correction to Enthalpy 0.170923 Eh
Thermal correction to Gibbs Free Energy 0.115689 Eh
Sum of electronic and zero-point Energies -983.670379 Eh
Sum of electronic and thermal Energies -983.656959 Eh
Sum of electronic and thermal Enthalpies -983.656015 Eh
Sum of electronic and thermal Free Energies -983.711249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5552 0.7582 -2.2660 6.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2940 -84.7926 -88.3674 13.0223 14.8234 3.8839

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