GENERAL INFO

Title: 000155605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -392.177392198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3190 2.8648 -0.0257 3.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5718 -44.3612 -38.1733 1.9795 0.0357 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -392.177391567 Eh
Zero-point correction 0.061977 Eh
Thermal correction to Energy 0.069241 Eh
Thermal correction to Enthalpy 0.070186 Eh
Thermal correction to Gibbs Free Energy 0.027440 Eh
Sum of electronic and zero-point Energies -392.115415 Eh
Sum of electronic and thermal Energies -392.108150 Eh
Sum of electronic and thermal Enthalpies -392.107206 Eh
Sum of electronic and thermal Free Energies -392.149951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3756 -2.8182 0.0155 3.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9729 -44.5975 -38.1735 -1.5515 -0.0492 -0.0153

Report data Creative Commons License
This HTML file Creative Commons License