GENERAL INFO

Title: 000281138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O
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: -471.683226424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8845 -5.0204 1.0436 6.4329

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6423 -52.6878 -58.8914 -12.6639 2.8667 -1.4000

JOB |

Energies

Energy Value Units
SCF Done: -471.683232075 Eh
Zero-point correction 0.126622 Eh
Thermal correction to Energy 0.136667 Eh
Thermal correction to Enthalpy 0.137611 Eh
Thermal correction to Gibbs Free Energy 0.090941 Eh
Sum of electronic and zero-point Energies -471.556610 Eh
Sum of electronic and thermal Energies -471.546565 Eh
Sum of electronic and thermal Enthalpies -471.545621 Eh
Sum of electronic and thermal Free Energies -471.592291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5778 5.3411 -0.2285 6.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9694 -54.5702 -59.2045 -14.4321 0.2182 0.8967

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