GENERAL INFO

Title: 000010709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 6
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: -828.844992473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6518 3.6665 -0.0004 6.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7005 -84.9642 -91.4090 -5.0934 0.0023 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -828.844998158 Eh
Zero-point correction 0.113310 Eh
Thermal correction to Energy 0.124776 Eh
Thermal correction to Enthalpy 0.125720 Eh
Thermal correction to Gibbs Free Energy 0.074645 Eh
Sum of electronic and zero-point Energies -828.731689 Eh
Sum of electronic and thermal Energies -828.720222 Eh
Sum of electronic and thermal Enthalpies -828.719278 Eh
Sum of electronic and thermal Free Energies -828.770354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6825 -3.6187 0.0008 6.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5584 -84.9872 -91.4091 -5.1831 -0.0009 -0.0222

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