GENERAL INFO

Title: 000081646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52830
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: -420.030579756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 4.6128 -0.5621 4.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2514 -60.2450 -55.2585 -0.0019 -0.0002 0.6246

JOB |

Energies

Energy Value Units
SCF Done: -420.030579458 Eh
Zero-point correction 0.180760 Eh
Thermal correction to Energy 0.190311 Eh
Thermal correction to Enthalpy 0.191255 Eh
Thermal correction to Gibbs Free Energy 0.146371 Eh
Sum of electronic and zero-point Energies -419.849819 Eh
Sum of electronic and thermal Energies -419.840269 Eh
Sum of electronic and thermal Enthalpies -419.839324 Eh
Sum of electronic and thermal Free Energies -419.884208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 4.6161 0.5335 4.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2514 -60.5144 -55.2543 -0.0016 -0.0003 -0.6237

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