GENERAL INFO

Title: 000017673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11562
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: -379.555528701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9622 0.5056 -0.0005 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3977 -49.4614 -46.4647 10.6377 0.0010 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -379.555534661 Eh
Zero-point correction 0.127203 Eh
Thermal correction to Energy 0.135378 Eh
Thermal correction to Enthalpy 0.136322 Eh
Thermal correction to Gibbs Free Energy 0.094783 Eh
Sum of electronic and zero-point Energies -379.428332 Eh
Sum of electronic and thermal Energies -379.420156 Eh
Sum of electronic and thermal Enthalpies -379.419212 Eh
Sum of electronic and thermal Free Energies -379.460752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9236 -0.6945 0.0005 3.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0328 -50.8191 -46.4644 -10.4272 -0.0009 0.0009

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