GENERAL INFO

Title: 000094576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61664
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: -495.076708953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5614 -0.3264 -3.4362 4.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8815 -55.0688 -64.7636 6.1913 4.0199 -0.6933

JOB |

Energies

Energy Value Units
SCF Done: -495.076695556 Eh
Zero-point correction 0.182774 Eh
Thermal correction to Energy 0.192355 Eh
Thermal correction to Enthalpy 0.193299 Eh
Thermal correction to Gibbs Free Energy 0.148005 Eh
Sum of electronic and zero-point Energies -494.893922 Eh
Sum of electronic and thermal Energies -494.884341 Eh
Sum of electronic and thermal Enthalpies -494.883397 Eh
Sum of electronic and thermal Free Energies -494.928691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2589 -0.9238 2.6457 4.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3451 -57.0778 -61.7609 -8.4857 0.7396 -0.4165

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