GENERAL INFO

Title: 000056056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3 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: -1018.74572865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1121 -4.8119 -0.0008 4.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2692 -91.1873 -82.3354 16.8329 0.0062 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1018.74572613 Eh
Zero-point correction 0.112888 Eh
Thermal correction to Energy 0.125268 Eh
Thermal correction to Enthalpy 0.126212 Eh
Thermal correction to Gibbs Free Energy 0.071323 Eh
Sum of electronic and zero-point Energies -1018.632838 Eh
Sum of electronic and thermal Energies -1018.620458 Eh
Sum of electronic and thermal Enthalpies -1018.619514 Eh
Sum of electronic and thermal Free Energies -1018.674403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 4.8689 0.0002 4.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0521 -94.5513 -82.3356 14.3494 -0.0021 -0.0004

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