GENERAL INFO

Title: 000270901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N3O
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: -394.402762763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9586 -0.1453 -0.0011 5.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7355 -45.8766 -49.0289 -9.9432 -0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -394.402763931 Eh
Zero-point correction 0.096105 Eh
Thermal correction to Energy 0.102813 Eh
Thermal correction to Enthalpy 0.103757 Eh
Thermal correction to Gibbs Free Energy 0.065476 Eh
Sum of electronic and zero-point Energies -394.306659 Eh
Sum of electronic and thermal Energies -394.299951 Eh
Sum of electronic and thermal Enthalpies -394.299007 Eh
Sum of electronic and thermal Free Energies -394.337288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9530 0.2946 -0.0011 5.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6774 -46.3606 -49.0289 -9.6992 0.0008 0.0014

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