GENERAL INFO

Title: 000022060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 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: -284.964181415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1771 -0.7827 -1.5752 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0807 -36.8999 -32.4330 8.9987 0.7675 2.4166

JOB |

Energies

Energy Value Units
SCF Done: -284.964174713 Eh
Zero-point correction 0.080675 Eh
Thermal correction to Energy 0.087415 Eh
Thermal correction to Enthalpy 0.088359 Eh
Thermal correction to Gibbs Free Energy 0.050097 Eh
Sum of electronic and zero-point Energies -284.883500 Eh
Sum of electronic and thermal Energies -284.876760 Eh
Sum of electronic and thermal Enthalpies -284.875816 Eh
Sum of electronic and thermal Free Energies -284.914078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0543 0.9846 1.6258 2.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4290 -39.0877 -32.5127 -9.3885 -1.4828 1.8989

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