GENERAL INFO

Title: 000018477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 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: -322.023332240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3571 0.8183 0.0002 5.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6357 -36.2584 -35.0726 -0.3968 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -322.023331885 Eh
Zero-point correction 0.080397 Eh
Thermal correction to Energy 0.086778 Eh
Thermal correction to Enthalpy 0.087723 Eh
Thermal correction to Gibbs Free Energy 0.050198 Eh
Sum of electronic and zero-point Energies -321.942935 Eh
Sum of electronic and thermal Energies -321.936553 Eh
Sum of electronic and thermal Enthalpies -321.935609 Eh
Sum of electronic and thermal Free Energies -321.973134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3678 -0.7452 0.0002 5.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0718 -36.2492 -35.0725 -0.4267 0.0001 0.0001

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