GENERAL INFO

Title: 000050223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32992
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: -419.922291144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0865 2.6984 2.0415 4.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9666 -55.8556 -55.3939 -4.5771 -4.9732 -2.1742

JOB |

Energies

Energy Value Units
SCF Done: -419.922278213 Eh
Zero-point correction 0.175243 Eh
Thermal correction to Energy 0.186152 Eh
Thermal correction to Enthalpy 0.187096 Eh
Thermal correction to Gibbs Free Energy 0.138090 Eh
Sum of electronic and zero-point Energies -419.747035 Eh
Sum of electronic and thermal Energies -419.736126 Eh
Sum of electronic and thermal Enthalpies -419.735182 Eh
Sum of electronic and thermal Free Energies -419.784188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3284 2.8653 1.2990 4.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8094 -56.2697 -53.7987 -5.2342 -3.4047 -1.1992

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