GENERAL INFO

Title: 000265301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166721
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: -394.415076727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3098 -5.2124 0.0024 5.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7460 -41.2013 -48.9895 -4.2990 0.0176 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -394.415082024 Eh
Zero-point correction 0.095433 Eh
Thermal correction to Energy 0.101440 Eh
Thermal correction to Enthalpy 0.102384 Eh
Thermal correction to Gibbs Free Energy 0.065309 Eh
Sum of electronic and zero-point Energies -394.319649 Eh
Sum of electronic and thermal Energies -394.313642 Eh
Sum of electronic and thermal Enthalpies -394.312698 Eh
Sum of electronic and thermal Free Energies -394.349773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4008 5.1711 0.0037 5.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0182 -41.8518 -48.9896 -3.8552 -0.0189 0.0090

Report data Creative Commons License
This HTML file Creative Commons License