GENERAL INFO

Title: 000007898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 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: -301.059325146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0995 -5.3250 -0.0100 7.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6037 -34.7074 -34.4945 -2.2825 0.2418 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -301.059325106 Eh
Zero-point correction 0.071141 Eh
Thermal correction to Energy 0.076627 Eh
Thermal correction to Enthalpy 0.077571 Eh
Thermal correction to Gibbs Free Energy 0.042185 Eh
Sum of electronic and zero-point Energies -300.988184 Eh
Sum of electronic and thermal Energies -300.982698 Eh
Sum of electronic and thermal Enthalpies -300.981754 Eh
Sum of electronic and thermal Free Energies -301.017140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1978 -5.2291 0.0195 7.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1859 -35.2386 -34.4946 1.2375 0.2411 -0.0211

Report data Creative Commons License
This HTML file Creative Commons License