GENERAL INFO

Title: 000070097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47381
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: -495.202521773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 4.2573 -0.0057 4.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6827 -56.5783 -59.6117 -0.0163 -12.1851 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -495.202513944 Eh
Zero-point correction 0.182684 Eh
Thermal correction to Energy 0.194886 Eh
Thermal correction to Enthalpy 0.195831 Eh
Thermal correction to Gibbs Free Energy 0.142091 Eh
Sum of electronic and zero-point Energies -495.019830 Eh
Sum of electronic and thermal Energies -495.007627 Eh
Sum of electronic and thermal Enthalpies -495.006683 Eh
Sum of electronic and thermal Free Energies -495.060423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 4.2574 0.0021 4.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0856 -57.3472 -60.2086 0.0037 -12.4631 -0.0005

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