GENERAL INFO

Title: 000151497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99372
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: -302.235013348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1811 -0.0794 -0.9378 4.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3882 -29.1037 -36.0169 0.5433 -3.2371 1.1227

JOB |

Energies

Energy Value Units
SCF Done: -302.235028292 Eh
Zero-point correction 0.096670 Eh
Thermal correction to Energy 0.102121 Eh
Thermal correction to Enthalpy 0.103065 Eh
Thermal correction to Gibbs Free Energy 0.067828 Eh
Sum of electronic and zero-point Energies -302.138358 Eh
Sum of electronic and thermal Energies -302.132907 Eh
Sum of electronic and thermal Enthalpies -302.131963 Eh
Sum of electronic and thermal Free Energies -302.167200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2045 -0.3066 0.7717 4.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4275 -29.0672 -36.4354 -0.9920 -3.2917 -0.9117

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