GENERAL INFO

Title: 000241413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3S
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: -1118.07652861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9273 1.5010 -1.6862 2.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9658 -96.7165 -98.2780 7.5678 -7.7492 -3.8364

JOB |

Energies

Energy Value Units
SCF Done: -1118.07654970 Eh
Zero-point correction 0.165174 Eh
Thermal correction to Energy 0.179495 Eh
Thermal correction to Enthalpy 0.180439 Eh
Thermal correction to Gibbs Free Energy 0.121903 Eh
Sum of electronic and zero-point Energies -1117.911376 Eh
Sum of electronic and thermal Energies -1117.897055 Eh
Sum of electronic and thermal Enthalpies -1117.896111 Eh
Sum of electronic and thermal Free Energies -1117.954646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8269 2.3404 0.0069 2.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4655 -93.9126 -101.3117 -10.4807 -0.0946 0.0046

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