GENERAL INFO

Title: 000250451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N2O
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: -378.389502521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2192 0.5838 -0.0039 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9373 -41.9955 -47.6093 11.8873 0.0142 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -378.389495740 Eh
Zero-point correction 0.106677 Eh
Thermal correction to Energy 0.112916 Eh
Thermal correction to Enthalpy 0.113860 Eh
Thermal correction to Gibbs Free Energy 0.076239 Eh
Sum of electronic and zero-point Energies -378.282819 Eh
Sum of electronic and thermal Energies -378.276580 Eh
Sum of electronic and thermal Enthalpies -378.275636 Eh
Sum of electronic and thermal Free Energies -378.313257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2552 -0.3288 0.0013 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2946 -43.9729 -47.6090 -12.4684 0.0028 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License