GENERAL INFO

Title: 000277768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2
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: -546.798360511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2331 -3.0606 -0.1789 3.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9416 -66.1487 -67.4917 0.9256 -0.0292 -0.0857

JOB |

Energies

Energy Value Units
SCF Done: -546.798366144 Eh
Zero-point correction 0.132182 Eh
Thermal correction to Energy 0.141507 Eh
Thermal correction to Enthalpy 0.142451 Eh
Thermal correction to Gibbs Free Energy 0.097642 Eh
Sum of electronic and zero-point Energies -546.666184 Eh
Sum of electronic and thermal Energies -546.656859 Eh
Sum of electronic and thermal Enthalpies -546.655915 Eh
Sum of electronic and thermal Free Energies -546.700724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4775 -2.9559 -0.0007 3.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0900 -65.4811 -67.4766 -0.9388 -0.0420 0.0214

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