GENERAL INFO

Title: 000216201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -912.097789680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0880 5.6555 -3.7446 7.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1218 -100.3100 -106.3307 -8.2535 -0.9048 1.2890

JOB |

Energies

Energy Value Units
SCF Done: -912.097759145 Eh
Zero-point correction 0.246214 Eh
Thermal correction to Energy 0.264460 Eh
Thermal correction to Enthalpy 0.265404 Eh
Thermal correction to Gibbs Free Energy 0.196711 Eh
Sum of electronic and zero-point Energies -911.851546 Eh
Sum of electronic and thermal Energies -911.833299 Eh
Sum of electronic and thermal Enthalpies -911.832355 Eh
Sum of electronic and thermal Free Energies -911.901048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8903 6.6694 1.5209 7.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5590 -101.7635 -104.6655 6.5661 -3.9994 -2.7162

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