GENERAL INFO

Title: 000006959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 7 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: -1263.73581271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4983 0.6102 -1.0776 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8407 -107.1305 -99.6075 -8.7964 -2.8149 2.9113

JOB |

Energies

Energy Value Units
SCF Done: -1263.73581682 Eh
Zero-point correction 0.110809 Eh
Thermal correction to Energy 0.125724 Eh
Thermal correction to Enthalpy 0.126668 Eh
Thermal correction to Gibbs Free Energy 0.067778 Eh
Sum of electronic and zero-point Energies -1263.625008 Eh
Sum of electronic and thermal Energies -1263.610093 Eh
Sum of electronic and thermal Enthalpies -1263.609148 Eh
Sum of electronic and thermal Free Energies -1263.668039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3787 -0.8190 1.2026 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1614 -105.3459 -100.2299 6.4136 2.9960 3.4404

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