GENERAL INFO

Title: 000257763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N7O3S
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: -1315.79025435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8212 1.7180 -1.5384 2.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9324 -121.3138 -118.2174 -24.3763 -23.7363 0.7206

JOB |

Energies

Energy Value Units
SCF Done: -1315.79028277 Eh
Zero-point correction 0.188439 Eh
Thermal correction to Energy 0.206958 Eh
Thermal correction to Enthalpy 0.207902 Eh
Thermal correction to Gibbs Free Energy 0.139700 Eh
Sum of electronic and zero-point Energies -1315.601844 Eh
Sum of electronic and thermal Energies -1315.583325 Eh
Sum of electronic and thermal Enthalpies -1315.582381 Eh
Sum of electronic and thermal Free Energies -1315.650583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 -1.7960 1.2847 2.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6876 -124.7192 -118.5733 20.8020 26.7286 -1.3622

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