GENERAL INFO

Title: 000070553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -828.365943445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2685 -2.7796 -0.0096 8.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3259 -104.9012 -91.3622 8.2559 0.0379 -0.0206

JOB |

Energies

Energy Value Units
SCF Done: -828.365952644 Eh
Zero-point correction 0.165561 Eh
Thermal correction to Energy 0.180022 Eh
Thermal correction to Enthalpy 0.180966 Eh
Thermal correction to Gibbs Free Energy 0.123127 Eh
Sum of electronic and zero-point Energies -828.200392 Eh
Sum of electronic and thermal Energies -828.185930 Eh
Sum of electronic and thermal Enthalpies -828.184986 Eh
Sum of electronic and thermal Free Energies -828.242825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3321 -2.5831 0.0054 8.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8789 -105.1808 -91.3626 -7.9713 0.0334 0.0079

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