GENERAL INFO

Title: 000286862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185259
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: -394.330906429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 4.5692 0.0001 4.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6843 -52.6092 -46.0185 3.9132 0.0011 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -394.330906490 Eh
Zero-point correction 0.092962 Eh
Thermal correction to Energy 0.099975 Eh
Thermal correction to Enthalpy 0.100919 Eh
Thermal correction to Gibbs Free Energy 0.061466 Eh
Sum of electronic and zero-point Energies -394.237944 Eh
Sum of electronic and thermal Energies -394.230932 Eh
Sum of electronic and thermal Enthalpies -394.229988 Eh
Sum of electronic and thermal Free Energies -394.269441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7583 4.5691 -0.0001 4.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8460 -53.0486 -46.0185 -4.4358 0.0011 0.0012

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