GENERAL INFO

Title: 000211250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126403
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: -950.191460013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0027 -0.6598 5.2361 7.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9387 -104.8854 -108.2498 3.0216 -17.1879 8.5250

JOB |

Energies

Energy Value Units
SCF Done: -950.191345261 Eh
Zero-point correction 0.252643 Eh
Thermal correction to Energy 0.270912 Eh
Thermal correction to Enthalpy 0.271857 Eh
Thermal correction to Gibbs Free Energy 0.203723 Eh
Sum of electronic and zero-point Energies -949.938702 Eh
Sum of electronic and thermal Energies -949.920433 Eh
Sum of electronic and thermal Enthalpies -949.919489 Eh
Sum of electronic and thermal Free Energies -949.987623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3359 -2.3571 4.3419 7.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3089 -101.5679 -107.3026 -1.8896 19.5532 -1.0494

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