GENERAL INFO

Title: 000000239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5207
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: -323.326456234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8717 0.6782 -1.2028 1.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2939 -41.5231 -35.6509 -3.6651 -2.6765 -0.4582

JOB |

Energies

Energy Value Units
SCF Done: -323.326445418 Eh
Zero-point correction 0.104747 Eh
Thermal correction to Energy 0.111973 Eh
Thermal correction to Enthalpy 0.112917 Eh
Thermal correction to Gibbs Free Energy 0.072776 Eh
Sum of electronic and zero-point Energies -323.221698 Eh
Sum of electronic and thermal Energies -323.214473 Eh
Sum of electronic and thermal Enthalpies -323.213528 Eh
Sum of electronic and thermal Free Energies -323.253669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8963 -0.8987 1.0275 1.6330

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0469 -41.2840 -36.2378 2.8951 2.8996 -1.6179

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