GENERAL INFO

Title: 000015396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 5 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: -955.431277137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 2.6735 0.0082 2.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9037 -123.0771 -94.5919 -0.0262 -0.0050 0.0418

JOB |

Energies

Energy Value Units
SCF Done: -955.431277131 Eh
Zero-point correction 0.136682 Eh
Thermal correction to Energy 0.150567 Eh
Thermal correction to Enthalpy 0.151511 Eh
Thermal correction to Gibbs Free Energy 0.095090 Eh
Sum of electronic and zero-point Energies -955.294595 Eh
Sum of electronic and thermal Energies -955.280710 Eh
Sum of electronic and thermal Enthalpies -955.279766 Eh
Sum of electronic and thermal Free Energies -955.336188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 2.6735 0.0082 2.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9038 -123.2270 -94.5919 -0.0521 -0.0049 0.0423

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