GENERAL INFO

Title: 000162681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -874.034779914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9670 -1.5625 3.4675 6.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9383 -92.4635 -100.0816 -0.0882 15.7828 -3.5041

JOB |

Energies

Energy Value Units
SCF Done: -874.034747030 Eh
Zero-point correction 0.241727 Eh
Thermal correction to Energy 0.258359 Eh
Thermal correction to Enthalpy 0.259304 Eh
Thermal correction to Gibbs Free Energy 0.197136 Eh
Sum of electronic and zero-point Energies -873.793020 Eh
Sum of electronic and thermal Energies -873.776388 Eh
Sum of electronic and thermal Enthalpies -873.775443 Eh
Sum of electronic and thermal Free Energies -873.837611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6490 1.8420 3.7588 6.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5979 -93.8155 -99.2831 4.2073 -13.6206 4.9746

Report data Creative Commons License
This HTML file Creative Commons License