GENERAL INFO

Title: 000131276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 4 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: -977.516818910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3561 3.0417 -0.0022 6.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2309 -106.4716 -99.5427 -15.4954 -0.0009 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -977.516807050 Eh
Zero-point correction 0.152451 Eh
Thermal correction to Energy 0.168141 Eh
Thermal correction to Enthalpy 0.169085 Eh
Thermal correction to Gibbs Free Energy 0.107490 Eh
Sum of electronic and zero-point Energies -977.364356 Eh
Sum of electronic and thermal Energies -977.348666 Eh
Sum of electronic and thermal Enthalpies -977.347722 Eh
Sum of electronic and thermal Free Energies -977.409317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2985 3.1411 0.0022 6.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1114 -107.1010 -99.5426 16.0276 -0.0006 -0.0032

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