GENERAL INFO

Title: 000115341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 O 1
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: -303.392217835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3353 -0.1558 2.2059 4.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8693 -36.1589 -36.5227 0.5157 4.1408 -0.7008

JOB |

Energies

Energy Value Units
SCF Done: -303.392249224 Eh
Zero-point correction 0.115310 Eh
Thermal correction to Energy 0.122736 Eh
Thermal correction to Enthalpy 0.123680 Eh
Thermal correction to Gibbs Free Energy 0.083508 Eh
Sum of electronic and zero-point Energies -303.276939 Eh
Sum of electronic and thermal Energies -303.269513 Eh
Sum of electronic and thermal Enthalpies -303.268569 Eh
Sum of electronic and thermal Free Energies -303.308741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5099 -0.0843 1.8269 4.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6392 -36.3409 -35.3669 0.4515 -2.9332 0.1910

Report data Creative Commons License
This HTML file Creative Commons License