GENERAL INFO

Title: 000295865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3
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: -605.904686843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1213 1.4313 -0.1910 3.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3225 -65.4094 -68.6679 13.7941 -0.2726 -1.3544

JOB |

Energies

Energy Value Units
SCF Done: -605.904651580 Eh
Zero-point correction 0.147995 Eh
Thermal correction to Energy 0.158888 Eh
Thermal correction to Enthalpy 0.159832 Eh
Thermal correction to Gibbs Free Energy 0.110484 Eh
Sum of electronic and zero-point Energies -605.756657 Eh
Sum of electronic and thermal Energies -605.745764 Eh
Sum of electronic and thermal Enthalpies -605.744820 Eh
Sum of electronic and thermal Free Energies -605.794168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1888 -1.2694 -0.2166 3.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9964 -67.0631 -68.7059 14.8368 -0.1798 1.5218

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