GENERAL INFO

Title: 000263086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5NO2
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: -360.172160334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6033 0.3051 -0.0233 3.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8278 -44.6033 -38.7499 -6.0189 -0.3543 -0.2382

JOB |

Energies

Energy Value Units
SCF Done: -360.172158710 Eh
Zero-point correction 0.086496 Eh
Thermal correction to Energy 0.093070 Eh
Thermal correction to Enthalpy 0.094014 Eh
Thermal correction to Gibbs Free Energy 0.055261 Eh
Sum of electronic and zero-point Energies -360.085662 Eh
Sum of electronic and thermal Energies -360.079089 Eh
Sum of electronic and thermal Enthalpies -360.078145 Eh
Sum of electronic and thermal Free Energies -360.116898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6077 -0.2487 -0.0014 3.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7470 -44.8010 -38.7387 -6.0703 -0.0023 -0.0030

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