GENERAL INFO

Title: 000252055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O4S
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: -1324.54434538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7565 -0.0522 0.4096 8.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7562 -135.0306 -116.8027 9.3357 0.3631 -0.1667

JOB |

Energies

Energy Value Units
SCF Done: -1324.54434831 Eh
Zero-point correction 0.199148 Eh
Thermal correction to Energy 0.215055 Eh
Thermal correction to Enthalpy 0.216000 Eh
Thermal correction to Gibbs Free Energy 0.153856 Eh
Sum of electronic and zero-point Energies -1324.345201 Eh
Sum of electronic and thermal Energies -1324.329293 Eh
Sum of electronic and thermal Enthalpies -1324.328349 Eh
Sum of electronic and thermal Free Energies -1324.390492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7570 -0.0662 -0.3976 8.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9389 -134.8084 -116.8141 -8.6459 -0.1261 0.3549

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