GENERAL INFO

Title: 000083795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55184
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: -420.016211665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2120 3.0608 -0.2851 4.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8799 -53.3609 -55.3248 7.7974 4.3265 -0.9717

JOB |

Energies

Energy Value Units
SCF Done: -420.016268086 Eh
Zero-point correction 0.181294 Eh
Thermal correction to Energy 0.190307 Eh
Thermal correction to Enthalpy 0.191251 Eh
Thermal correction to Gibbs Free Energy 0.147385 Eh
Sum of electronic and zero-point Energies -419.834974 Eh
Sum of electronic and thermal Energies -419.825961 Eh
Sum of electronic and thermal Enthalpies -419.825017 Eh
Sum of electronic and thermal Free Energies -419.868883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0671 3.2001 -0.3460 4.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4157 -54.3011 -55.2549 8.2202 4.0575 -0.9996

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