GENERAL INFO

Title: 000219828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O5
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: -944.014446458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4948 5.2277 0.8621 6.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7964 -106.0572 -101.9004 -15.7065 1.1570 5.5057

JOB |

Energies

Energy Value Units
SCF Done: -944.014440507 Eh
Zero-point correction 0.221643 Eh
Thermal correction to Energy 0.239590 Eh
Thermal correction to Enthalpy 0.240534 Eh
Thermal correction to Gibbs Free Energy 0.173080 Eh
Sum of electronic and zero-point Energies -943.792798 Eh
Sum of electronic and thermal Energies -943.774851 Eh
Sum of electronic and thermal Enthalpies -943.773907 Eh
Sum of electronic and thermal Free Energies -943.841360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3943 -5.3040 0.9130 6.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1957 -106.0467 -101.8821 -16.7168 -0.5222 -5.3503

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