GENERAL INFO

Title: 000118093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 4
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: -548.543909324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8310 0.4765 1.4931 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4779 -67.9369 -52.2927 -7.3054 -4.6606 -1.7086

JOB |

Energies

Energy Value Units
SCF Done: -548.543916520 Eh
Zero-point correction 0.102031 Eh
Thermal correction to Energy 0.111026 Eh
Thermal correction to Enthalpy 0.111970 Eh
Thermal correction to Gibbs Free Energy 0.066918 Eh
Sum of electronic and zero-point Energies -548.441886 Eh
Sum of electronic and thermal Energies -548.432890 Eh
Sum of electronic and thermal Enthalpies -548.431946 Eh
Sum of electronic and thermal Free Energies -548.476999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8923 0.7981 -1.2120 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5304 -67.2526 -52.9443 7.8904 -4.8382 0.0709

Report data Creative Commons License
This HTML file Creative Commons License