GENERAL INFO

Title: 000274094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170121
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: -394.359147749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4792 0.4398 0.0773 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9052 -39.6713 -48.9878 -12.6042 -0.4072 0.4899

JOB |

Energies

Energy Value Units
SCF Done: -394.359159721 Eh
Zero-point correction 0.095366 Eh
Thermal correction to Energy 0.101915 Eh
Thermal correction to Enthalpy 0.102859 Eh
Thermal correction to Gibbs Free Energy 0.064923 Eh
Sum of electronic and zero-point Energies -394.263793 Eh
Sum of electronic and thermal Energies -394.257245 Eh
Sum of electronic and thermal Enthalpies -394.256300 Eh
Sum of electronic and thermal Free Energies -394.294237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4977 -0.2655 0.0015 3.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7280 -40.9706 -49.0096 12.7901 -0.0041 0.0105

Report data Creative Commons License
This HTML file Creative Commons License