GENERAL INFO

Title: 000089582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -789.297617576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3832 4.0285 0.6716 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7041 -82.3304 -90.8228 -8.1986 0.9819 -1.1476

JOB |

Energies

Energy Value Units
SCF Done: -789.297622140 Eh
Zero-point correction 0.140798 Eh
Thermal correction to Energy 0.153825 Eh
Thermal correction to Enthalpy 0.154769 Eh
Thermal correction to Gibbs Free Energy 0.099808 Eh
Sum of electronic and zero-point Energies -789.156824 Eh
Sum of electronic and thermal Energies -789.143797 Eh
Sum of electronic and thermal Enthalpies -789.142853 Eh
Sum of electronic and thermal Free Energies -789.197814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4420 4.0191 -0.6913 4.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4542 -82.6333 -90.7893 8.3114 1.0580 1.0825

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