GENERAL INFO

Title: 000242956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148094
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: -742.291965774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7384 3.0002 -2.8948 5.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8119 -79.7737 -87.0877 -3.5676 -5.7168 3.1585

JOB |

Energies

Energy Value Units
SCF Done: -742.291960887 Eh
Zero-point correction 0.194797 Eh
Thermal correction to Energy 0.209684 Eh
Thermal correction to Enthalpy 0.210628 Eh
Thermal correction to Gibbs Free Energy 0.152032 Eh
Sum of electronic and zero-point Energies -742.097164 Eh
Sum of electronic and thermal Energies -742.082277 Eh
Sum of electronic and thermal Enthalpies -742.081333 Eh
Sum of electronic and thermal Free Energies -742.139929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7626 3.3538 2.4406 5.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9545 -80.3212 -88.1066 4.6644 -7.4387 -2.9240

Report data Creative Commons License
This HTML file Creative Commons License