GENERAL INFO

Title: 000216196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5
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: -912.093686470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1078 -0.9418 -0.8855 1.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4856 -120.0245 -105.7791 -4.4690 20.0263 -3.8277

JOB |

Energies

Energy Value Units
SCF Done: -912.093631440 Eh
Zero-point correction 0.245636 Eh
Thermal correction to Energy 0.264465 Eh
Thermal correction to Enthalpy 0.265409 Eh
Thermal correction to Gibbs Free Energy 0.195353 Eh
Sum of electronic and zero-point Energies -911.847995 Eh
Sum of electronic and thermal Energies -911.829166 Eh
Sum of electronic and thermal Enthalpies -911.828222 Eh
Sum of electronic and thermal Free Energies -911.898279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1697 0.5133 -1.1789 1.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5256 -112.0122 -107.9224 -13.9518 -17.5197 10.9021

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