GENERAL INFO

Title: 000091550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59007
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: -322.094624368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1535 1.8166 1.6422 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5921 -31.7412 -41.0301 -1.5859 -9.9957 1.2559

JOB |

Energies

Energy Value Units
SCF Done: -322.094630319 Eh
Zero-point correction 0.082718 Eh
Thermal correction to Energy 0.088579 Eh
Thermal correction to Enthalpy 0.089523 Eh
Thermal correction to Gibbs Free Energy 0.053336 Eh
Sum of electronic and zero-point Energies -322.011912 Eh
Sum of electronic and thermal Energies -322.006051 Eh
Sum of electronic and thermal Enthalpies -322.005107 Eh
Sum of electronic and thermal Free Energies -322.041294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7357 1.6946 1.2014 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1845 -32.5957 -34.3356 9.9364 -2.3665 2.0834

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