GENERAL INFO

Title: 000262225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H4N4O6S
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: -1488.41619562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3836 5.1761 0.1071 9.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0309 -150.3284 -132.3150 8.4952 0.0823 0.0552

JOB |

Energies

Energy Value Units
SCF Done: -1488.41619802 Eh
Zero-point correction 0.148020 Eh
Thermal correction to Energy 0.165365 Eh
Thermal correction to Enthalpy 0.166309 Eh
Thermal correction to Gibbs Free Energy 0.100580 Eh
Sum of electronic and zero-point Energies -1488.268178 Eh
Sum of electronic and thermal Energies -1488.250833 Eh
Sum of electronic and thermal Enthalpies -1488.249889 Eh
Sum of electronic and thermal Free Energies -1488.315618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3751 5.1910 0.0019 9.8534

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9988 -149.1410 -132.3172 10.4043 0.1322 -0.0009

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