GENERAL INFO

Title: 000134173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -787.941569803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3506 0.6202 0.0022 0.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4486 -81.1959 -83.1926 9.2938 0.0098 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -787.941569478 Eh
Zero-point correction 0.118366 Eh
Thermal correction to Energy 0.129761 Eh
Thermal correction to Enthalpy 0.130705 Eh
Thermal correction to Gibbs Free Energy 0.079709 Eh
Sum of electronic and zero-point Energies -787.823204 Eh
Sum of electronic and thermal Energies -787.811808 Eh
Sum of electronic and thermal Enthalpies -787.810864 Eh
Sum of electronic and thermal Free Energies -787.861860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 -0.6223 0.0022 0.7124

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3308 -81.3617 -83.1926 9.5838 -0.0098 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License