GENERAL INFO

Title: 000049307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29819
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: -723.762463650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6008 0.4910 -0.0006 0.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9867 -83.4814 -100.1803 -4.3375 -0.0963 0.2401

JOB |

Energies

Energy Value Units
SCF Done: -723.762380136 Eh
Zero-point correction 0.231423 Eh
Thermal correction to Energy 0.247106 Eh
Thermal correction to Enthalpy 0.248050 Eh
Thermal correction to Gibbs Free Energy 0.186820 Eh
Sum of electronic and zero-point Energies -723.530957 Eh
Sum of electronic and thermal Energies -723.515274 Eh
Sum of electronic and thermal Enthalpies -723.514330 Eh
Sum of electronic and thermal Free Energies -723.575560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 0.6168 -0.0007 0.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4739 -86.0159 -100.1832 6.4774 0.0034 0.0019

Report data Creative Commons License
This HTML file Creative Commons License