GENERAL INFO

Title: 000140172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -339.054804962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7781 2.3718 0.0000 3.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3906 -36.5164 -41.6373 4.1546 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -339.054807907 Eh
Zero-point correction 0.078402 Eh
Thermal correction to Energy 0.083575 Eh
Thermal correction to Enthalpy 0.084519 Eh
Thermal correction to Gibbs Free Energy 0.049528 Eh
Sum of electronic and zero-point Energies -338.976406 Eh
Sum of electronic and thermal Energies -338.971233 Eh
Sum of electronic and thermal Enthalpies -338.970289 Eh
Sum of electronic and thermal Free Energies -339.005280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8404 2.2968 0.0000 3.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9229 -36.8138 -41.6373 -4.4660 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License