GENERAL INFO

Title: 000072548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 6
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: -1017.96293195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8707 0.6230 -1.1819 5.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0116 -109.8171 -116.4166 -2.2251 -22.8556 -0.1124

JOB |

Energies

Energy Value Units
SCF Done: -1017.96291301 Eh
Zero-point correction 0.202584 Eh
Thermal correction to Energy 0.221138 Eh
Thermal correction to Enthalpy 0.222082 Eh
Thermal correction to Gibbs Free Energy 0.151550 Eh
Sum of electronic and zero-point Energies -1017.760329 Eh
Sum of electronic and thermal Energies -1017.741775 Eh
Sum of electronic and thermal Enthalpies -1017.740831 Eh
Sum of electronic and thermal Free Energies -1017.811363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8120 1.2676 -0.8624 5.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0943 -114.2834 -108.0356 -18.7194 -5.7544 0.5517

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