GENERAL INFO

Title: 000146582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 1
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: -394.313271058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5879 2.5417 -0.0038 7.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9702 -43.3375 -46.1719 -0.2323 0.0030 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -394.313266825 Eh
Zero-point correction 0.092810 Eh
Thermal correction to Energy 0.099300 Eh
Thermal correction to Enthalpy 0.100244 Eh
Thermal correction to Gibbs Free Energy 0.061993 Eh
Sum of electronic and zero-point Energies -394.220456 Eh
Sum of electronic and thermal Energies -394.213967 Eh
Sum of electronic and thermal Enthalpies -394.213022 Eh
Sum of electronic and thermal Free Energies -394.251274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3903 3.0039 0.0001 7.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3411 -43.8187 -46.1716 -0.7720 0.0007 0.0020

Report data Creative Commons License
This HTML file Creative Commons License