GENERAL INFO

Title: 000263963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N5O4
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: -805.280357743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7186 -0.3259 -0.0018 6.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6465 -91.1616 -82.6328 -2.9665 0.0030 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -805.280350246 Eh
Zero-point correction 0.129346 Eh
Thermal correction to Energy 0.141622 Eh
Thermal correction to Enthalpy 0.142566 Eh
Thermal correction to Gibbs Free Energy 0.090523 Eh
Sum of electronic and zero-point Energies -805.151004 Eh
Sum of electronic and thermal Energies -805.138728 Eh
Sum of electronic and thermal Enthalpies -805.137784 Eh
Sum of electronic and thermal Free Energies -805.189827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6997 -0.5990 0.0018 6.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8137 -90.9385 -82.6330 2.4640 0.0037 -0.0013

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