GENERAL INFO

Title: 000041470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -379.482553267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5581 0.3617 1.4185 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9339 -42.6199 -47.5772 -1.6108 -3.2168 0.0644

JOB |

Energies

Energy Value Units
SCF Done: -379.482614373 Eh
Zero-point correction 0.128422 Eh
Thermal correction to Energy 0.135679 Eh
Thermal correction to Enthalpy 0.136623 Eh
Thermal correction to Gibbs Free Energy 0.096622 Eh
Sum of electronic and zero-point Energies -379.354193 Eh
Sum of electronic and thermal Energies -379.346935 Eh
Sum of electronic and thermal Enthalpies -379.345991 Eh
Sum of electronic and thermal Free Energies -379.385992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6326 -0.0428 1.2070 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4796 -42.4498 -47.2923 -0.0556 -2.7349 0.4178

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