GENERAL INFO

Title: 000235303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137524
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: -394.415404663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2608 1.7903 -0.0027 2.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9550 -43.9528 -49.0359 9.2695 -0.0100 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -394.415409596 Eh
Zero-point correction 0.096153 Eh
Thermal correction to Energy 0.102692 Eh
Thermal correction to Enthalpy 0.103636 Eh
Thermal correction to Gibbs Free Energy 0.065315 Eh
Sum of electronic and zero-point Energies -394.319257 Eh
Sum of electronic and thermal Energies -394.312718 Eh
Sum of electronic and thermal Enthalpies -394.311774 Eh
Sum of electronic and thermal Free Energies -394.350095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2138 -1.8225 0.0027 2.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2997 -44.5332 -49.0359 -9.0547 0.0093 -0.0073

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