GENERAL INFO

Title: 000048772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30108
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: -723.756838804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 0.8440 0.1908 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2262 -98.4928 -83.9512 0.2526 -2.8159 3.5639

JOB |

Energies

Energy Value Units
SCF Done: -723.756755820 Eh
Zero-point correction 0.230836 Eh
Thermal correction to Energy 0.245813 Eh
Thermal correction to Enthalpy 0.246757 Eh
Thermal correction to Gibbs Free Energy 0.189037 Eh
Sum of electronic and zero-point Energies -723.525920 Eh
Sum of electronic and thermal Energies -723.510943 Eh
Sum of electronic and thermal Enthalpies -723.509999 Eh
Sum of electronic and thermal Free Energies -723.567718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 -0.8561 -0.1475 0.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6846 -98.0767 -83.9037 -0.2909 1.5064 4.4914

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