GENERAL INFO

Title: 000150326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -608.274902712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4102 -2.6026 4.5075 5.7359

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5241 -69.3062 -75.5915 2.1776 -3.9130 6.4314

JOB |

Energies

Energy Value Units
SCF Done: -608.274877590 Eh
Zero-point correction 0.187565 Eh
Thermal correction to Energy 0.201765 Eh
Thermal correction to Enthalpy 0.202709 Eh
Thermal correction to Gibbs Free Energy 0.144886 Eh
Sum of electronic and zero-point Energies -608.087312 Eh
Sum of electronic and thermal Energies -608.073113 Eh
Sum of electronic and thermal Enthalpies -608.072168 Eh
Sum of electronic and thermal Free Energies -608.129992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4367 0.7666 4.5273 5.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0485 -68.6173 -76.0615 -0.3849 7.2813 -2.6953

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