GENERAL INFO

Title: 000038357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 2
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: -416.576118958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3523 0.5012 1.2634 3.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8749 -41.2697 -45.8758 -1.6928 -1.5426 0.9046

JOB |

Energies

Energy Value Units
SCF Done: -416.576143562 Eh
Zero-point correction 0.126267 Eh
Thermal correction to Energy 0.134318 Eh
Thermal correction to Enthalpy 0.135263 Eh
Thermal correction to Gibbs Free Energy 0.093182 Eh
Sum of electronic and zero-point Energies -416.449876 Eh
Sum of electronic and thermal Energies -416.441825 Eh
Sum of electronic and thermal Enthalpies -416.440881 Eh
Sum of electronic and thermal Free Energies -416.482961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2583 -1.1169 1.1059 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7207 -41.4199 -45.8199 2.3450 2.4627 -1.3274

Report data Creative Commons License
This HTML file Creative Commons License