GENERAL INFO

Title: 000236563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O6S
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: -1243.93995177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3462 -0.2001 -0.5805 4.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8295 -110.2782 -97.3243 -7.0472 -12.9273 -3.0835

JOB |

Energies

Energy Value Units
SCF Done: -1243.93995127 Eh
Zero-point correction 0.123524 Eh
Thermal correction to Energy 0.139185 Eh
Thermal correction to Enthalpy 0.140129 Eh
Thermal correction to Gibbs Free Energy 0.079115 Eh
Sum of electronic and zero-point Energies -1243.816427 Eh
Sum of electronic and thermal Energies -1243.800766 Eh
Sum of electronic and thermal Enthalpies -1243.799822 Eh
Sum of electronic and thermal Free Energies -1243.860836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3488 0.4807 0.3487 4.3892

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1058 -110.0812 -97.5199 12.0549 9.0297 1.8619

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