GENERAL INFO

Title: 000280928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N3O2
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: -471.938012300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9259 -2.8408 -4.3930 7.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5450 -52.0453 -51.1443 5.8041 -3.9374 -0.8457

JOB |

Energies

Energy Value Units
SCF Done: -471.937975930 Eh
Zero-point correction 0.142281 Eh
Thermal correction to Energy 0.153043 Eh
Thermal correction to Enthalpy 0.153987 Eh
Thermal correction to Gibbs Free Energy 0.105423 Eh
Sum of electronic and zero-point Energies -471.795695 Eh
Sum of electronic and thermal Energies -471.784933 Eh
Sum of electronic and thermal Enthalpies -471.783989 Eh
Sum of electronic and thermal Free Energies -471.832553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9802 1.0019 -5.0820 7.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9102 -51.5180 -52.5831 7.1667 0.9186 1.0570

Report data Creative Commons License
This HTML file Creative Commons License