GENERAL INFO

Title: 000024781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 2
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: -360.134624108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5627 -0.8828 0.0021 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0334 -35.0032 -41.6653 -7.1163 0.0024 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -360.134630922 Eh
Zero-point correction 0.086795 Eh
Thermal correction to Energy 0.092978 Eh
Thermal correction to Enthalpy 0.093922 Eh
Thermal correction to Gibbs Free Energy 0.056514 Eh
Sum of electronic and zero-point Energies -360.047836 Eh
Sum of electronic and thermal Energies -360.041653 Eh
Sum of electronic and thermal Enthalpies -360.040709 Eh
Sum of electronic and thermal Free Energies -360.078117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5235 1.0650 -0.0009 4.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7979 -35.6010 -41.6654 7.5978 -0.0008 -0.0026

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