GENERAL INFO

Title: 000246219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N2O2
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: -376.168597654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1317 0.6514 0.0026 6.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9627 -32.6724 -42.9965 -7.8791 -0.0019 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -376.168600086 Eh
Zero-point correction 0.075746 Eh
Thermal correction to Energy 0.081882 Eh
Thermal correction to Enthalpy 0.082827 Eh
Thermal correction to Gibbs Free Energy 0.046029 Eh
Sum of electronic and zero-point Energies -376.092854 Eh
Sum of electronic and thermal Energies -376.086718 Eh
Sum of electronic and thermal Enthalpies -376.085773 Eh
Sum of electronic and thermal Free Energies -376.122571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1052 0.8648 0.0027 6.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8815 -33.2397 -42.9964 -8.1808 -0.0033 0.0079

Report data Creative Commons License
This HTML file Creative Commons License