GENERAL INFO

Title: 000075734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -674.953237316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4134 4.2780 0.0007 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1455 -80.3899 -72.8776 0.2982 -0.0043 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -674.953221504 Eh
Zero-point correction 0.110912 Eh
Thermal correction to Energy 0.120699 Eh
Thermal correction to Enthalpy 0.121643 Eh
Thermal correction to Gibbs Free Energy 0.075356 Eh
Sum of electronic and zero-point Energies -674.842309 Eh
Sum of electronic and thermal Energies -674.832522 Eh
Sum of electronic and thermal Enthalpies -674.831578 Eh
Sum of electronic and thermal Free Energies -674.877865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 -4.2877 -0.0007 4.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1338 -80.7449 -72.8774 -0.7566 0.0043 -0.0002

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