GENERAL INFO

Title: 000115173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93934
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: -608.314221005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6402 -4.8860 -1.4442 5.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7865 -79.8744 -73.6042 -0.2331 -5.8870 2.2892

JOB |

Energies

Energy Value Units
SCF Done: -608.314219054 Eh
Zero-point correction 0.192485 Eh
Thermal correction to Energy 0.204759 Eh
Thermal correction to Enthalpy 0.205703 Eh
Thermal correction to Gibbs Free Energy 0.152850 Eh
Sum of electronic and zero-point Energies -608.121734 Eh
Sum of electronic and thermal Energies -608.109460 Eh
Sum of electronic and thermal Enthalpies -608.108516 Eh
Sum of electronic and thermal Free Energies -608.161369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4850 -4.6249 2.2483 5.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1907 -80.6807 -70.3129 -3.5267 -7.2421 1.3455

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