GENERAL INFO

Title: 000219342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O3S
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: -1040.70136545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3118 5.9265 0.4498 6.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9128 -76.7179 -86.7399 6.4464 -0.3947 -2.2569

JOB |

Energies

Energy Value Units
SCF Done: -1040.70136601 Eh
Zero-point correction 0.130645 Eh
Thermal correction to Energy 0.143914 Eh
Thermal correction to Enthalpy 0.144858 Eh
Thermal correction to Gibbs Free Energy 0.087976 Eh
Sum of electronic and zero-point Energies -1040.570721 Eh
Sum of electronic and thermal Energies -1040.557452 Eh
Sum of electronic and thermal Enthalpies -1040.556508 Eh
Sum of electronic and thermal Free Energies -1040.613390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1616 5.9674 0.2987 6.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8376 -76.2245 -86.6136 5.7888 0.9345 -2.1979

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