GENERAL INFO

Title: 000245915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5NO4
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: -548.538568900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2580 0.5168 -0.0008 3.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7678 -64.1066 -56.9109 -0.4799 0.0067 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -548.538569190 Eh
Zero-point correction 0.100861 Eh
Thermal correction to Energy 0.110826 Eh
Thermal correction to Enthalpy 0.111770 Eh
Thermal correction to Gibbs Free Energy 0.064256 Eh
Sum of electronic and zero-point Energies -548.437708 Eh
Sum of electronic and thermal Energies -548.427743 Eh
Sum of electronic and thermal Enthalpies -548.426799 Eh
Sum of electronic and thermal Free Energies -548.474313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2569 -0.5237 -0.0008 3.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9443 -64.1150 -56.9109 -0.5133 -0.0068 0.0024

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