GENERAL INFO

Title: 000256204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O4
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: -828.613838150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1200 2.1031 0.0000 4.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9790 -88.7460 -89.9839 9.7464 0.0000 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -828.613849463 Eh
Zero-point correction 0.170950 Eh
Thermal correction to Energy 0.184848 Eh
Thermal correction to Enthalpy 0.185793 Eh
Thermal correction to Gibbs Free Energy 0.130165 Eh
Sum of electronic and zero-point Energies -828.442900 Eh
Sum of electronic and thermal Energies -828.429001 Eh
Sum of electronic and thermal Enthalpies -828.428057 Eh
Sum of electronic and thermal Free Energies -828.483684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2804 -1.7532 0.0000 4.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2278 -90.6434 -89.9839 -12.8212 -0.0012 0.0019

Report data Creative Commons License
This HTML file Creative Commons License