GENERAL INFO

Title: 000122879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 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: -910.819657568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2506 -0.6501 1.9219 5.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1832 -108.2217 -110.2277 -7.3609 6.2806 3.4555

JOB |

Energies

Energy Value Units
SCF Done: -910.819611104 Eh
Zero-point correction 0.223082 Eh
Thermal correction to Energy 0.240437 Eh
Thermal correction to Enthalpy 0.241382 Eh
Thermal correction to Gibbs Free Energy 0.175798 Eh
Sum of electronic and zero-point Energies -910.596529 Eh
Sum of electronic and thermal Energies -910.579174 Eh
Sum of electronic and thermal Enthalpies -910.578229 Eh
Sum of electronic and thermal Free Energies -910.643813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2128 -0.3270 2.0989 5.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4152 -106.7711 -111.0950 -5.7959 7.5561 2.5902

Report data Creative Commons License
This HTML file Creative Commons License