GENERAL INFO

Title: 000291590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181741
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: -548.525918065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7289 1.9614 -0.8618 2.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8581 -67.3273 -59.1181 0.0342 1.5300 -0.7335

JOB |

Energies

Energy Value Units
SCF Done: -548.525928489 Eh
Zero-point correction 0.100535 Eh
Thermal correction to Energy 0.109962 Eh
Thermal correction to Enthalpy 0.110906 Eh
Thermal correction to Gibbs Free Energy 0.064696 Eh
Sum of electronic and zero-point Energies -548.425393 Eh
Sum of electronic and thermal Energies -548.415966 Eh
Sum of electronic and thermal Enthalpies -548.415022 Eh
Sum of electronic and thermal Free Energies -548.461233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6633 -1.6501 -1.3992 2.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7436 -67.5269 -59.5108 0.1179 -0.2821 -1.6761

Report data Creative Commons License
This HTML file Creative Commons License