GENERAL INFO

Title: 000022223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 1 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: -398.394376659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1240 1.6093 -0.0055 1.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1387 -49.2067 -38.5355 -2.6833 0.0418 0.0742

JOB |

Energies

Energy Value Units
SCF Done: -398.394376506 Eh
Zero-point correction 0.106806 Eh
Thermal correction to Energy 0.115833 Eh
Thermal correction to Enthalpy 0.116777 Eh
Thermal correction to Gibbs Free Energy 0.071116 Eh
Sum of electronic and zero-point Energies -398.287571 Eh
Sum of electronic and thermal Energies -398.278544 Eh
Sum of electronic and thermal Enthalpies -398.277600 Eh
Sum of electronic and thermal Free Energies -398.323260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1159 -1.6099 0.0018 1.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1163 -49.2344 -38.5352 2.5848 -0.0406 0.0452

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