GENERAL INFO

Title: 000087909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 O 3
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: -715.423744355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9880 3.2999 -0.0007 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8485 -74.9919 -80.2564 -1.2849 0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -715.423742137 Eh
Zero-point correction 0.161143 Eh
Thermal correction to Energy 0.173866 Eh
Thermal correction to Enthalpy 0.174810 Eh
Thermal correction to Gibbs Free Energy 0.122151 Eh
Sum of electronic and zero-point Energies -715.262599 Eh
Sum of electronic and thermal Energies -715.249876 Eh
Sum of electronic and thermal Enthalpies -715.248932 Eh
Sum of electronic and thermal Free Energies -715.301591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0010 -3.2960 -0.0007 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8439 -75.0686 -80.2564 -1.3825 -0.0001 -0.0009

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