GENERAL INFO

Title: 000291396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.436700217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3099 2.6777 0.1108 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2516 -73.6578 -89.1193 5.7379 0.2813 0.5237

JOB |

Energies

Energy Value Units
SCF Done: -742.436691015 Eh
Zero-point correction 0.198131 Eh
Thermal correction to Energy 0.212797 Eh
Thermal correction to Enthalpy 0.213741 Eh
Thermal correction to Gibbs Free Energy 0.156167 Eh
Sum of electronic and zero-point Energies -742.238561 Eh
Sum of electronic and thermal Energies -742.223894 Eh
Sum of electronic and thermal Enthalpies -742.222950 Eh
Sum of electronic and thermal Free Energies -742.280524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2681 2.7155 0.0092 3.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3356 -73.7111 -89.1361 -5.9561 0.0156 0.0001

Report data Creative Commons License
This HTML file Creative Commons License