GENERAL INFO

Title: 000251434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO5
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: -779.345362692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 -5.9814 -0.0169 5.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3530 -84.3261 -93.6102 -12.9902 -0.0156 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -779.345362574 Eh
Zero-point correction 0.195696 Eh
Thermal correction to Energy 0.209314 Eh
Thermal correction to Enthalpy 0.210258 Eh
Thermal correction to Gibbs Free Energy 0.154181 Eh
Sum of electronic and zero-point Energies -779.149666 Eh
Sum of electronic and thermal Energies -779.136049 Eh
Sum of electronic and thermal Enthalpies -779.135105 Eh
Sum of electronic and thermal Free Energies -779.191182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 -5.9815 0.0003 5.9815

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2757 -84.3774 -93.6102 -12.1326 0.0023 0.0000

Report data Creative Commons License
This HTML file Creative Commons License