GENERAL INFO

Title: 000206122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124304
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: -950.153252747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0736 -3.2263 -2.5565 5.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3132 -125.7184 -109.1839 11.1131 14.8575 -2.3643

JOB |

Energies

Energy Value Units
SCF Done: -950.153282829 Eh
Zero-point correction 0.254302 Eh
Thermal correction to Energy 0.272237 Eh
Thermal correction to Enthalpy 0.273181 Eh
Thermal correction to Gibbs Free Energy 0.205540 Eh
Sum of electronic and zero-point Energies -949.898981 Eh
Sum of electronic and thermal Energies -949.881046 Eh
Sum of electronic and thermal Enthalpies -949.880102 Eh
Sum of electronic and thermal Free Energies -949.947743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1543 -3.8771 1.1886 5.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2044 -125.1448 -110.3339 -15.4253 8.2765 -2.7627

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