GENERAL INFO

Title: 000140931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73752
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: -379.484745857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9154 -1.5489 1.9709 5.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8895 -47.5105 -45.6660 -1.0874 2.3765 1.4184

JOB |

Energies

Energy Value Units
SCF Done: -379.484776039 Eh
Zero-point correction 0.131078 Eh
Thermal correction to Energy 0.137057 Eh
Thermal correction to Enthalpy 0.138001 Eh
Thermal correction to Gibbs Free Energy 0.101237 Eh
Sum of electronic and zero-point Energies -379.353698 Eh
Sum of electronic and thermal Energies -379.347719 Eh
Sum of electronic and thermal Enthalpies -379.346775 Eh
Sum of electronic and thermal Free Energies -379.383539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9238 1.4704 2.0095 5.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2690 -47.3886 -45.8363 -1.2301 -2.3718 -1.6383

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