GENERAL INFO

Title: 000147168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78221
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: -495.200362113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1099 2.5519 -1.2174 3.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5925 -69.3795 -60.5035 5.0486 2.7112 -9.3731

JOB |

Energies

Energy Value Units
SCF Done: -495.200353092 Eh
Zero-point correction 0.183578 Eh
Thermal correction to Energy 0.194947 Eh
Thermal correction to Enthalpy 0.195891 Eh
Thermal correction to Gibbs Free Energy 0.145883 Eh
Sum of electronic and zero-point Energies -495.016775 Eh
Sum of electronic and thermal Energies -495.005406 Eh
Sum of electronic and thermal Enthalpies -495.004462 Eh
Sum of electronic and thermal Free Energies -495.054471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4381 -2.3717 1.2384 3.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8992 -70.5853 -58.1719 -5.4805 -1.7920 -8.5892

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