GENERAL INFO

Title: 000145728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4 O 4
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: -865.250826656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7312 0.1716 -0.0184 0.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0919 -95.0568 -96.3198 -3.9340 0.7562 -0.1698

JOB |

Energies

Energy Value Units
SCF Done: -865.250822482 Eh
Zero-point correction 0.151910 Eh
Thermal correction to Energy 0.165514 Eh
Thermal correction to Enthalpy 0.166458 Eh
Thermal correction to Gibbs Free Energy 0.109372 Eh
Sum of electronic and zero-point Energies -865.098912 Eh
Sum of electronic and thermal Energies -865.085309 Eh
Sum of electronic and thermal Enthalpies -865.084364 Eh
Sum of electronic and thermal Free Energies -865.141451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7303 0.1766 0.0084 0.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1531 -94.9845 -96.3372 3.6939 -0.0382 0.0862

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