GENERAL INFO

Title: 000221242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O4S
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: -1269.29464580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2471 0.2089 -3.9953 5.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1942 -105.2989 -118.7422 -12.5779 -9.5422 -0.7888

JOB |

Energies

Energy Value Units
SCF Done: -1269.29467097 Eh
Zero-point correction 0.181305 Eh
Thermal correction to Energy 0.197713 Eh
Thermal correction to Enthalpy 0.198657 Eh
Thermal correction to Gibbs Free Energy 0.134531 Eh
Sum of electronic and zero-point Energies -1269.113366 Eh
Sum of electronic and thermal Energies -1269.096958 Eh
Sum of electronic and thermal Enthalpies -1269.096013 Eh
Sum of electronic and thermal Free Energies -1269.160140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4591 -3.7092 0.6350 5.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8577 -117.1321 -109.4131 -7.2034 16.4671 1.9418

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