GENERAL INFO

Title: 000001297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 5
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: -778.326702257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 -3.0788 -0.3181 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5974 -88.7620 -81.5728 2.7699 -0.3284 5.0090

JOB |

Energies

Energy Value Units
SCF Done: -778.326701875 Eh
Zero-point correction 0.173805 Eh
Thermal correction to Energy 0.187800 Eh
Thermal correction to Enthalpy 0.188744 Eh
Thermal correction to Gibbs Free Energy 0.131916 Eh
Sum of electronic and zero-point Energies -778.152897 Eh
Sum of electronic and thermal Energies -778.138902 Eh
Sum of electronic and thermal Enthalpies -778.137958 Eh
Sum of electronic and thermal Free Energies -778.194786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7291 -3.0308 0.7023 3.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7610 -84.9686 -85.2943 2.6004 -1.3315 6.0683

Report data Creative Commons License
This HTML file Creative Commons License