GENERAL INFO

Title: 000227678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5NO3
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: -473.370846725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3978 -0.0018 1.0366 1.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5751 -66.0168 -52.0942 0.2619 4.8451 0.0307

JOB |

Energies

Energy Value Units
SCF Done: -473.370849832 Eh
Zero-point correction 0.097139 Eh
Thermal correction to Energy 0.104767 Eh
Thermal correction to Enthalpy 0.105711 Eh
Thermal correction to Gibbs Free Energy 0.064548 Eh
Sum of electronic and zero-point Energies -473.273711 Eh
Sum of electronic and thermal Energies -473.266083 Eh
Sum of electronic and thermal Enthalpies -473.265139 Eh
Sum of electronic and thermal Free Energies -473.306302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3821 0.0001 -1.0425 1.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3458 -66.0184 -52.2955 -0.1099 -4.4573 0.0047

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