GENERAL INFO

Title: 000011804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6924
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: -676.174191569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6731 -4.0253 0.0013 4.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3850 -70.9435 -74.3411 1.9748 0.0013 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -676.174188854 Eh
Zero-point correction 0.133997 Eh
Thermal correction to Energy 0.144769 Eh
Thermal correction to Enthalpy 0.145713 Eh
Thermal correction to Gibbs Free Energy 0.097664 Eh
Sum of electronic and zero-point Energies -676.040192 Eh
Sum of electronic and thermal Energies -676.029420 Eh
Sum of electronic and thermal Enthalpies -676.028476 Eh
Sum of electronic and thermal Free Energies -676.076525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7778 -4.0064 0.0000 4.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2922 -71.3930 -74.3411 -2.6064 0.0011 -0.0010

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