GENERAL INFO

Title: 000049312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 3
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: -723.764580298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4170 -0.0177 0.0510 1.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6252 -84.0103 -97.4381 5.0366 0.4992 0.6485

JOB |

Energies

Energy Value Units
SCF Done: -723.764579480 Eh
Zero-point correction 0.231030 Eh
Thermal correction to Energy 0.246801 Eh
Thermal correction to Enthalpy 0.247745 Eh
Thermal correction to Gibbs Free Energy 0.187751 Eh
Sum of electronic and zero-point Energies -723.533549 Eh
Sum of electronic and thermal Energies -723.517779 Eh
Sum of electronic and thermal Enthalpies -723.516835 Eh
Sum of electronic and thermal Free Energies -723.576828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4054 0.1951 -0.0230 1.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8358 -85.7596 -97.4332 -6.5659 0.5730 -0.5196

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