GENERAL INFO

Title: 000168859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102997
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: -723.770311279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7057 2.0374 -1.0765 6.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1476 -90.8799 -89.1441 -2.4845 5.7319 -0.1450

JOB |

Energies

Energy Value Units
SCF Done: -723.770271089 Eh
Zero-point correction 0.234043 Eh
Thermal correction to Energy 0.248527 Eh
Thermal correction to Enthalpy 0.249471 Eh
Thermal correction to Gibbs Free Energy 0.191108 Eh
Sum of electronic and zero-point Energies -723.536228 Eh
Sum of electronic and thermal Energies -723.521744 Eh
Sum of electronic and thermal Enthalpies -723.520800 Eh
Sum of electronic and thermal Free Energies -723.579163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6142 2.0365 1.4815 6.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6947 -90.9729 -89.0279 1.1855 5.2445 -0.0882

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