GENERAL INFO

Title: 000107584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84910
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: -285.012416878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5970 0.9272 0.0001 3.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9145 -32.5403 -36.0394 1.4203 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -285.012415556 Eh
Zero-point correction 0.081690 Eh
Thermal correction to Energy 0.088523 Eh
Thermal correction to Enthalpy 0.089467 Eh
Thermal correction to Gibbs Free Energy 0.051092 Eh
Sum of electronic and zero-point Energies -284.930726 Eh
Sum of electronic and thermal Energies -284.923893 Eh
Sum of electronic and thermal Enthalpies -284.922948 Eh
Sum of electronic and thermal Free Energies -284.961323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6688 0.5806 -0.0001 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4259 -32.3702 -36.0393 -0.6995 -0.0001 -0.0003

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