GENERAL INFO

Title: 000248140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O4
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: -829.645271018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 5.5203 -0.6016 5.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7362 -92.4277 -95.1916 11.8633 1.4772 -6.7833

JOB |

Energies

Energy Value Units
SCF Done: -829.645220727 Eh
Zero-point correction 0.193346 Eh
Thermal correction to Energy 0.207065 Eh
Thermal correction to Enthalpy 0.208009 Eh
Thermal correction to Gibbs Free Energy 0.151624 Eh
Sum of electronic and zero-point Energies -829.451874 Eh
Sum of electronic and thermal Energies -829.438156 Eh
Sum of electronic and thermal Enthalpies -829.437212 Eh
Sum of electronic and thermal Free Energies -829.493597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4050 -4.8434 2.8872 5.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2945 -99.2377 -91.5981 -12.2759 4.8583 -3.2186

Report data Creative Commons License
This HTML file Creative Commons License