GENERAL INFO

Title: 000231663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139870
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: -394.415546302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1544 -1.9442 -0.0010 2.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4734 -43.9689 -49.1570 -20.8069 0.0001 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -394.415534291 Eh
Zero-point correction 0.094586 Eh
Thermal correction to Energy 0.102730 Eh
Thermal correction to Enthalpy 0.103674 Eh
Thermal correction to Gibbs Free Energy 0.061875 Eh
Sum of electronic and zero-point Energies -394.320949 Eh
Sum of electronic and thermal Energies -394.312805 Eh
Sum of electronic and thermal Enthalpies -394.311861 Eh
Sum of electronic and thermal Free Energies -394.353660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5654 -1.3568 0.0010 2.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6838 -53.8736 -49.1570 17.5703 0.0001 0.0014

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