GENERAL INFO

Title: 000234611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7N5O
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: -504.991739378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6949 3.9917 0.0008 4.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0038 -62.2776 -60.3378 10.3137 0.0058 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -504.991738456 Eh
Zero-point correction 0.127812 Eh
Thermal correction to Energy 0.137033 Eh
Thermal correction to Enthalpy 0.137978 Eh
Thermal correction to Gibbs Free Energy 0.092357 Eh
Sum of electronic and zero-point Energies -504.863926 Eh
Sum of electronic and thermal Energies -504.854705 Eh
Sum of electronic and thermal Enthalpies -504.853761 Eh
Sum of electronic and thermal Free Energies -504.899381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5057 -4.0669 0.0008 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0078 -63.0131 -60.3378 8.4909 -0.0051 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License