GENERAL INFO

Title: 000298546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5N3O4
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: -771.836586794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7765 0.7439 0.0046 3.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2604 -100.9074 -74.9315 3.4823 0.0065 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -771.836584869 Eh
Zero-point correction 0.126615 Eh
Thermal correction to Energy 0.137243 Eh
Thermal correction to Enthalpy 0.138187 Eh
Thermal correction to Gibbs Free Energy 0.089490 Eh
Sum of electronic and zero-point Energies -771.709969 Eh
Sum of electronic and thermal Energies -771.699342 Eh
Sum of electronic and thermal Enthalpies -771.698398 Eh
Sum of electronic and thermal Free Energies -771.747095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7798 -0.7271 0.0041 3.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6426 -100.8295 -74.9314 3.3735 -0.0040 -0.0067

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