GENERAL INFO

Title: 000281610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O
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: -433.648170938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3927 0.7313 0.0020 1.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4273 -49.9199 -54.6673 2.8945 -0.0009 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -433.648168176 Eh
Zero-point correction 0.124232 Eh
Thermal correction to Energy 0.132858 Eh
Thermal correction to Enthalpy 0.133803 Eh
Thermal correction to Gibbs Free Energy 0.090288 Eh
Sum of electronic and zero-point Energies -433.523936 Eh
Sum of electronic and thermal Energies -433.515310 Eh
Sum of electronic and thermal Enthalpies -433.514366 Eh
Sum of electronic and thermal Free Energies -433.557880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3418 -0.8210 0.0020 1.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7162 -50.4945 -54.6674 2.7706 0.0057 0.0129

Report data Creative Commons License
This HTML file Creative Commons License