GENERAL INFO

Title: 000243027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2S
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: -982.689767364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3470 7.6459 0.5236 8.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4328 -91.5239 -91.2445 3.1111 -0.1480 -0.5392

JOB |

Energies

Energy Value Units
SCF Done: -982.689749952 Eh
Zero-point correction 0.138294 Eh
Thermal correction to Energy 0.150647 Eh
Thermal correction to Enthalpy 0.151591 Eh
Thermal correction to Gibbs Free Energy 0.099674 Eh
Sum of electronic and zero-point Energies -982.551456 Eh
Sum of electronic and thermal Energies -982.539103 Eh
Sum of electronic and thermal Enthalpies -982.538159 Eh
Sum of electronic and thermal Free Energies -982.590076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2868 -8.0438 -0.0085 8.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3960 -89.6800 -91.1861 1.5155 -0.0016 0.0092

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