GENERAL INFO

Title: 000027135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18698
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: -302.163045914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4690 0.1378 -0.2420 5.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4250 -34.3711 -33.6186 -0.2236 0.8745 0.0624

JOB |

Energies

Energy Value Units
SCF Done: -302.163057334 Eh
Zero-point correction 0.093851 Eh
Thermal correction to Energy 0.099836 Eh
Thermal correction to Enthalpy 0.100780 Eh
Thermal correction to Gibbs Free Energy 0.063924 Eh
Sum of electronic and zero-point Energies -302.069206 Eh
Sum of electronic and thermal Energies -302.063221 Eh
Sum of electronic and thermal Enthalpies -302.062277 Eh
Sum of electronic and thermal Free Energies -302.099133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4712 0.2299 0.0055 5.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9167 -34.3901 -33.5566 -0.4546 -0.0020 -0.0013

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