GENERAL INFO

Title: 000252098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O2
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: -640.196266172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5162 3.0299 0.0672 9.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9786 -90.4314 -75.3116 1.6474 0.3028 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -640.196265941 Eh
Zero-point correction 0.154947 Eh
Thermal correction to Energy 0.166932 Eh
Thermal correction to Enthalpy 0.167876 Eh
Thermal correction to Gibbs Free Energy 0.116421 Eh
Sum of electronic and zero-point Energies -640.041319 Eh
Sum of electronic and thermal Energies -640.029334 Eh
Sum of electronic and thermal Enthalpies -640.028390 Eh
Sum of electronic and thermal Free Energies -640.079845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5108 3.0473 -0.0376 9.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1256 -90.3616 -75.3156 1.7931 -0.2221 -0.2339

Report data Creative Commons License
This HTML file Creative Commons License