GENERAL INFO

Title: 000164697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 3
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: -531.083185837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0064 0.1155 -4.4888 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8733 -61.2833 -61.0896 4.0984 -8.5355 -0.5121

JOB |

Energies

Energy Value Units
SCF Done: -531.083174320 Eh
Zero-point correction 0.158367 Eh
Thermal correction to Energy 0.170239 Eh
Thermal correction to Enthalpy 0.171183 Eh
Thermal correction to Gibbs Free Energy 0.118822 Eh
Sum of electronic and zero-point Energies -530.924807 Eh
Sum of electronic and thermal Energies -530.912935 Eh
Sum of electronic and thermal Enthalpies -530.911991 Eh
Sum of electronic and thermal Free Energies -530.964352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0994 0.4686 -4.4018 5.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6684 -61.1458 -62.2348 4.8230 -7.4980 -0.3863

Report data Creative Commons License
This HTML file Creative Commons License