GENERAL INFO

Title: 000016703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12230
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: -723.766084300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4783 0.4077 0.3310 1.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1193 -95.9137 -97.2398 5.1044 0.2206 -0.4602

JOB |

Energies

Energy Value Units
SCF Done: -723.766091304 Eh
Zero-point correction 0.231685 Eh
Thermal correction to Energy 0.247407 Eh
Thermal correction to Enthalpy 0.248351 Eh
Thermal correction to Gibbs Free Energy 0.187456 Eh
Sum of electronic and zero-point Energies -723.534406 Eh
Sum of electronic and thermal Energies -723.518684 Eh
Sum of electronic and thermal Enthalpies -723.517740 Eh
Sum of electronic and thermal Free Energies -723.578635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4949 -0.4728 0.0025 1.5678

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2819 -96.3093 -96.5945 4.6397 -2.5565 -0.5670

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