GENERAL INFO

Title: 000238867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O2S
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: -1021.00439380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0589 0.1072 3.3472 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4132 -89.4766 -85.5454 -0.6847 -3.5401 0.3343

JOB |

Energies

Energy Value Units
SCF Done: -1021.00437383 Eh
Zero-point correction 0.146712 Eh
Thermal correction to Energy 0.159019 Eh
Thermal correction to Enthalpy 0.159963 Eh
Thermal correction to Gibbs Free Energy 0.107174 Eh
Sum of electronic and zero-point Energies -1020.857662 Eh
Sum of electronic and thermal Energies -1020.845355 Eh
Sum of electronic and thermal Enthalpies -1020.844410 Eh
Sum of electronic and thermal Free Energies -1020.897200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8749 -3.5082 0.0172 4.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2397 -83.2441 -89.4699 -3.0911 0.0018 0.0030

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