GENERAL INFO

Title: 000059847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 3 S 1
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: -1118.12929499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2871 -5.8687 -0.4131 5.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7976 -101.7864 -100.9873 19.7586 1.7993 0.8166

JOB |

Energies

Energy Value Units
SCF Done: -1118.12929407 Eh
Zero-point correction 0.166538 Eh
Thermal correction to Energy 0.181184 Eh
Thermal correction to Enthalpy 0.182129 Eh
Thermal correction to Gibbs Free Energy 0.122433 Eh
Sum of electronic and zero-point Energies -1117.962756 Eh
Sum of electronic and thermal Energies -1117.948110 Eh
Sum of electronic and thermal Enthalpies -1117.947165 Eh
Sum of electronic and thermal Free Energies -1118.006861 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3847 -5.8777 0.0182 5.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3772 -102.4519 -101.1131 19.7172 -0.0863 0.0520

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