GENERAL INFO

Title: 000003772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1728
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: -420.027941903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4634 3.4484 0.3927 3.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1081 -54.9202 -53.7977 9.0395 3.7979 -2.2251

JOB |

Energies

Energy Value Units
SCF Done: -420.027924303 Eh
Zero-point correction 0.182457 Eh
Thermal correction to Energy 0.191218 Eh
Thermal correction to Enthalpy 0.192163 Eh
Thermal correction to Gibbs Free Energy 0.148534 Eh
Sum of electronic and zero-point Energies -419.845467 Eh
Sum of electronic and thermal Energies -419.836706 Eh
Sum of electronic and thermal Enthalpies -419.835762 Eh
Sum of electronic and thermal Free Energies -419.879390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5260 3.4248 0.5042 3.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8149 -55.2266 -53.9095 8.8178 4.0441 -2.2984

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