GENERAL INFO

Title: 000114879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 2
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: -495.090627534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2217 0.1832 -0.8816 3.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6336 -54.5070 -59.2245 2.9288 6.5988 0.3649

JOB |

Energies

Energy Value Units
SCF Done: -495.090615533 Eh
Zero-point correction 0.182541 Eh
Thermal correction to Energy 0.192883 Eh
Thermal correction to Enthalpy 0.193827 Eh
Thermal correction to Gibbs Free Energy 0.147152 Eh
Sum of electronic and zero-point Energies -494.908075 Eh
Sum of electronic and thermal Energies -494.897733 Eh
Sum of electronic and thermal Enthalpies -494.896789 Eh
Sum of electronic and thermal Free Energies -494.943463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2048 0.6528 0.7019 3.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8250 -57.4730 -58.4862 -8.4202 -5.3641 -0.9539

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