GENERAL INFO

Title: 000179217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 2
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: -470.761911242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 4.4814 0.0000 4.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6139 -42.9188 -52.5841 -0.0014 -0.0013 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -470.761911247 Eh
Zero-point correction 0.121379 Eh
Thermal correction to Energy 0.129735 Eh
Thermal correction to Enthalpy 0.130679 Eh
Thermal correction to Gibbs Free Energy 0.088369 Eh
Sum of electronic and zero-point Energies -470.640532 Eh
Sum of electronic and thermal Energies -470.632176 Eh
Sum of electronic and thermal Enthalpies -470.631232 Eh
Sum of electronic and thermal Free Energies -470.673543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.4814 0.0000 4.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6139 -43.6480 -52.5841 0.0000 -0.0013 0.0015

Report data Creative Commons License
This HTML file Creative Commons License