GENERAL INFO

Title: 000019469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 2 O 1
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: -302.232848806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9330 2.2487 3.0362 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3162 -36.6166 -37.8576 -4.9388 -3.8126 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -302.232855415 Eh
Zero-point correction 0.094823 Eh
Thermal correction to Energy 0.101017 Eh
Thermal correction to Enthalpy 0.101961 Eh
Thermal correction to Gibbs Free Energy 0.064905 Eh
Sum of electronic and zero-point Energies -302.138032 Eh
Sum of electronic and thermal Energies -302.131839 Eh
Sum of electronic and thermal Enthalpies -302.130894 Eh
Sum of electronic and thermal Free Energies -302.167950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1660 -3.6501 0.6799 3.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8640 -35.7252 -37.0652 -6.3079 -0.4225 -0.4070

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