GENERAL INFO

Title: 000069160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 3
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: -676.173677259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0713 -2.8310 0.0002 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6834 -69.1776 -74.3755 3.8943 0.0012 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -676.173678946 Eh
Zero-point correction 0.133818 Eh
Thermal correction to Energy 0.144828 Eh
Thermal correction to Enthalpy 0.145772 Eh
Thermal correction to Gibbs Free Energy 0.096896 Eh
Sum of electronic and zero-point Energies -676.039861 Eh
Sum of electronic and thermal Energies -676.028851 Eh
Sum of electronic and thermal Enthalpies -676.027907 Eh
Sum of electronic and thermal Free Energies -676.076783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 -2.8316 -0.0002 2.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3507 -69.3702 -74.3757 -5.0066 0.0012 -0.0001

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