GENERAL INFO

Title: 000246565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O5
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: -950.183554085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4867 -2.6700 -1.2557 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6592 -120.6222 -110.0524 18.0428 -8.2706 -1.5064

JOB |

Energies

Energy Value Units
SCF Done: -950.183471148 Eh
Zero-point correction 0.253261 Eh
Thermal correction to Energy 0.270996 Eh
Thermal correction to Enthalpy 0.271940 Eh
Thermal correction to Gibbs Free Energy 0.204087 Eh
Sum of electronic and zero-point Energies -949.930210 Eh
Sum of electronic and thermal Energies -949.912476 Eh
Sum of electronic and thermal Enthalpies -949.911531 Eh
Sum of electronic and thermal Free Energies -949.979385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2455 -2.4907 -1.9073 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6631 -123.2477 -112.0938 15.8509 -2.8399 -3.1017

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