GENERAL INFO

Title: 000114836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -393.384168202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4273 -4.9426 1.0447 6.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7457 -40.6110 -40.5945 2.7424 -0.1734 0.3594

JOB |

Energies

Energy Value Units
SCF Done: -393.384171769 Eh
Zero-point correction 0.085067 Eh
Thermal correction to Energy 0.093008 Eh
Thermal correction to Enthalpy 0.093952 Eh
Thermal correction to Gibbs Free Energy 0.052184 Eh
Sum of electronic and zero-point Energies -393.299104 Eh
Sum of electronic and thermal Energies -393.291164 Eh
Sum of electronic and thermal Enthalpies -393.290220 Eh
Sum of electronic and thermal Free Energies -393.331988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4444 -5.0366 0.0067 6.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4529 -41.2035 -40.4481 -2.1300 0.0159 -0.0196

Report data Creative Commons License
This HTML file Creative Commons License