GENERAL INFO

Title: 000051283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -323.327448074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7868 -1.8214 -0.4296 2.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0762 -39.6625 -38.6487 -2.5851 1.6982 0.0295

JOB |

Energies

Energy Value Units
SCF Done: -323.327459566 Eh
Zero-point correction 0.104191 Eh
Thermal correction to Energy 0.111423 Eh
Thermal correction to Enthalpy 0.112367 Eh
Thermal correction to Gibbs Free Energy 0.073192 Eh
Sum of electronic and zero-point Energies -323.223269 Eh
Sum of electronic and thermal Energies -323.216036 Eh
Sum of electronic and thermal Enthalpies -323.215092 Eh
Sum of electronic and thermal Free Energies -323.254268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6617 1.8346 0.5637 2.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8591 -40.2185 -38.7102 2.0649 -1.4125 -0.0707

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