GENERAL INFO

Title: 000104091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83276
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: -828.842128498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8192 -1.1605 0.0269 1.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6010 -90.5652 -81.7245 -2.7621 0.2008 0.1661

JOB |

Energies

Energy Value Units
SCF Done: -828.842123613 Eh
Zero-point correction 0.112797 Eh
Thermal correction to Energy 0.124490 Eh
Thermal correction to Enthalpy 0.125434 Eh
Thermal correction to Gibbs Free Energy 0.074241 Eh
Sum of electronic and zero-point Energies -828.729327 Eh
Sum of electronic and thermal Energies -828.717633 Eh
Sum of electronic and thermal Enthalpies -828.716689 Eh
Sum of electronic and thermal Free Energies -828.767882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6568 1.2599 0.0029 1.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3972 -91.6590 -81.7208 -5.9378 0.0106 0.0343

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