GENERAL INFO

Title: 000077049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48303
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: -284.994984540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4376 1.8637 -0.0065 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2501 -33.3598 -33.3438 -6.9076 -0.0454 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -284.994983345 Eh
Zero-point correction 0.081432 Eh
Thermal correction to Energy 0.087977 Eh
Thermal correction to Enthalpy 0.088921 Eh
Thermal correction to Gibbs Free Energy 0.050626 Eh
Sum of electronic and zero-point Energies -284.913552 Eh
Sum of electronic and thermal Energies -284.907006 Eh
Sum of electronic and thermal Enthalpies -284.906062 Eh
Sum of electronic and thermal Free Energies -284.944358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4521 1.8444 0.0165 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6836 -33.4877 -33.3439 6.8541 -0.0125 -0.0056

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