GENERAL INFO

Title: 000022681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -790.378870084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2392 3.0012 -0.0017 5.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1400 -73.6970 -86.9433 -3.0940 0.0054 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -790.378868343 Eh
Zero-point correction 0.161293 Eh
Thermal correction to Energy 0.175309 Eh
Thermal correction to Enthalpy 0.176253 Eh
Thermal correction to Gibbs Free Energy 0.119059 Eh
Sum of electronic and zero-point Energies -790.217575 Eh
Sum of electronic and thermal Energies -790.203559 Eh
Sum of electronic and thermal Enthalpies -790.202615 Eh
Sum of electronic and thermal Free Energies -790.259809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2243 3.0221 -0.0007 5.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5737 -73.5950 -86.9433 -3.4647 0.0024 -0.0005

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