GENERAL INFO

Title: 000261978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O2
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: -495.129340435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7906 -0.7223 2.5247 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1078 -62.2313 -68.7096 -6.6008 5.3327 7.3059

JOB |

Energies

Energy Value Units
SCF Done: -495.129334318 Eh
Zero-point correction 0.179760 Eh
Thermal correction to Energy 0.191900 Eh
Thermal correction to Enthalpy 0.192845 Eh
Thermal correction to Gibbs Free Energy 0.140422 Eh
Sum of electronic and zero-point Energies -494.949575 Eh
Sum of electronic and thermal Energies -494.937434 Eh
Sum of electronic and thermal Enthalpies -494.936490 Eh
Sum of electronic and thermal Free Energies -494.988913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0191 -1.9371 1.5078 3.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1589 -70.3237 -60.9231 -8.9304 3.5502 5.5924

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