GENERAL INFO

Title: 000071407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -791.627934402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0223 2.1061 1.4358 6.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3944 -102.3687 -85.3785 5.0387 -4.4951 5.2295

JOB |

Energies

Energy Value Units
SCF Done: -791.627908335 Eh
Zero-point correction 0.185693 Eh
Thermal correction to Energy 0.200232 Eh
Thermal correction to Enthalpy 0.201176 Eh
Thermal correction to Gibbs Free Energy 0.142918 Eh
Sum of electronic and zero-point Energies -791.442215 Eh
Sum of electronic and thermal Energies -791.427676 Eh
Sum of electronic and thermal Enthalpies -791.426732 Eh
Sum of electronic and thermal Free Energies -791.484991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3936 0.5654 1.2536 6.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9776 -99.6654 -85.2639 11.5021 -3.3001 2.8235

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