GENERAL INFO

Title: 000114246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 1
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: -419.965955003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9157 -3.3233 -0.8002 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8886 -56.7223 -55.4857 -10.9706 -1.9829 -2.0156

JOB |

Energies

Energy Value Units
SCF Done: -419.965952837 Eh
Zero-point correction 0.175859 Eh
Thermal correction to Energy 0.187216 Eh
Thermal correction to Enthalpy 0.188160 Eh
Thermal correction to Gibbs Free Energy 0.138944 Eh
Sum of electronic and zero-point Energies -419.790093 Eh
Sum of electronic and thermal Energies -419.778737 Eh
Sum of electronic and thermal Enthalpies -419.777793 Eh
Sum of electronic and thermal Free Energies -419.827009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1999 -3.2855 0.5375 3.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7701 -59.4819 -55.3118 11.7476 -1.4253 2.4708

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