GENERAL INFO

Title: 000053663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35191
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: -495.087937112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6172 -3.2272 -1.3749 6.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9921 -63.8308 -58.5276 4.0174 1.9631 -0.6309

JOB |

Energies

Energy Value Units
SCF Done: -495.087869468 Eh
Zero-point correction 0.183710 Eh
Thermal correction to Energy 0.193768 Eh
Thermal correction to Enthalpy 0.194712 Eh
Thermal correction to Gibbs Free Energy 0.147873 Eh
Sum of electronic and zero-point Energies -494.904159 Eh
Sum of electronic and thermal Energies -494.894102 Eh
Sum of electronic and thermal Enthalpies -494.893158 Eh
Sum of electronic and thermal Free Energies -494.939996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7412 2.9289 1.5219 6.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0422 -63.2914 -58.7671 -3.8783 -2.5648 -0.7190

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