GENERAL INFO

Title: 000273594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O5
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: -913.301237813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0702 -3.0701 0.8401 3.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4527 -82.7146 -107.7453 -5.5475 -0.6325 -1.8033

JOB |

Energies

Energy Value Units
SCF Done: -913.301217604 Eh
Zero-point correction 0.266805 Eh
Thermal correction to Energy 0.287175 Eh
Thermal correction to Enthalpy 0.288119 Eh
Thermal correction to Gibbs Free Energy 0.215011 Eh
Sum of electronic and zero-point Energies -913.034412 Eh
Sum of electronic and thermal Energies -913.014043 Eh
Sum of electronic and thermal Enthalpies -913.013098 Eh
Sum of electronic and thermal Free Energies -913.086207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 3.3065 0.5859 3.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4093 -80.1766 -107.6484 1.5306 0.6167 0.4108

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