GENERAL INFO

Title: 000253839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N2O2
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: -378.555512013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3965 -3.6441 -0.9447 4.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7496 -41.1597 -41.8205 1.8830 3.5869 2.4483

JOB |

Energies

Energy Value Units
SCF Done: -378.555510194 Eh
Zero-point correction 0.119828 Eh
Thermal correction to Energy 0.128747 Eh
Thermal correction to Enthalpy 0.129691 Eh
Thermal correction to Gibbs Free Energy 0.086167 Eh
Sum of electronic and zero-point Energies -378.435682 Eh
Sum of electronic and thermal Energies -378.426763 Eh
Sum of electronic and thermal Enthalpies -378.425819 Eh
Sum of electronic and thermal Free Energies -378.469343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4138 -3.3936 1.6150 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6585 -40.2847 -44.3452 3.8933 1.9105 1.0249

Report data Creative Commons License
This HTML file Creative Commons License