GENERAL INFO

Title: 000136708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -398.193044930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0808 0.7277 -0.0009 4.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8052 -48.3521 -45.8588 -6.2107 -0.0040 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -398.193050157 Eh
Zero-point correction 0.090976 Eh
Thermal correction to Energy 0.099577 Eh
Thermal correction to Enthalpy 0.100521 Eh
Thermal correction to Gibbs Free Energy 0.056932 Eh
Sum of electronic and zero-point Energies -398.102075 Eh
Sum of electronic and thermal Energies -398.093474 Eh
Sum of electronic and thermal Enthalpies -398.092529 Eh
Sum of electronic and thermal Free Energies -398.136118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0968 -0.6302 -0.0003 4.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1892 -48.6548 -45.8588 -6.1403 0.0022 -0.0001

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