GENERAL INFO

Title: 000239728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3S
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: -1078.67667916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3347 1.1414 -1.7611 7.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0637 -103.4575 -101.2723 -1.3025 15.4971 -0.8064

JOB |

Energies

Energy Value Units
SCF Done: -1078.67667143 Eh
Zero-point correction 0.135775 Eh
Thermal correction to Energy 0.149495 Eh
Thermal correction to Enthalpy 0.150439 Eh
Thermal correction to Gibbs Free Energy 0.093963 Eh
Sum of electronic and zero-point Energies -1078.540897 Eh
Sum of electronic and thermal Energies -1078.527177 Eh
Sum of electronic and thermal Enthalpies -1078.526233 Eh
Sum of electronic and thermal Free Energies -1078.582709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3291 0.9213 1.9078 7.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2244 -102.8653 -102.2730 1.2717 15.0216 1.7600

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