GENERAL INFO

Title: 000165884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -817.452708935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3847 3.7470 -1.9661 4.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9065 -93.2688 -95.3285 11.5456 1.2716 -1.8923

JOB |

Energies

Energy Value Units
SCF Done: -817.452730971 Eh
Zero-point correction 0.199130 Eh
Thermal correction to Energy 0.214538 Eh
Thermal correction to Enthalpy 0.215483 Eh
Thermal correction to Gibbs Free Energy 0.156263 Eh
Sum of electronic and zero-point Energies -817.253601 Eh
Sum of electronic and thermal Energies -817.238193 Eh
Sum of electronic and thermal Enthalpies -817.237248 Eh
Sum of electronic and thermal Free Energies -817.296468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1770 3.5918 2.4394 4.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6022 -95.7032 -95.1868 -10.6289 -1.8395 2.0710

Report data Creative Commons License
This HTML file Creative Commons License