GENERAL INFO

Title: 000248425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O4
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: -907.006651368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6303 0.1878 -0.3561 7.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1941 -101.3981 -105.9944 -7.4452 -3.9101 11.4266

JOB |

Energies

Energy Value Units
SCF Done: -907.006664621 Eh
Zero-point correction 0.226473 Eh
Thermal correction to Energy 0.241977 Eh
Thermal correction to Enthalpy 0.242921 Eh
Thermal correction to Gibbs Free Energy 0.182458 Eh
Sum of electronic and zero-point Energies -906.780192 Eh
Sum of electronic and thermal Energies -906.764688 Eh
Sum of electronic and thermal Enthalpies -906.763744 Eh
Sum of electronic and thermal Free Energies -906.824206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6283 -0.4425 0.0087 7.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6455 -103.1334 -103.4261 -6.7231 4.8694 -12.1170

Report data Creative Commons License
This HTML file Creative Commons License