GENERAL INFO

Title: 000072887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45368
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: -420.044888435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5478 3.7277 0.8919 4.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9685 -52.4229 -55.7729 10.0090 0.6364 -0.5208

JOB |

Energies

Energy Value Units
SCF Done: -420.044855490 Eh
Zero-point correction 0.182086 Eh
Thermal correction to Energy 0.191194 Eh
Thermal correction to Enthalpy 0.192138 Eh
Thermal correction to Gibbs Free Energy 0.147375 Eh
Sum of electronic and zero-point Energies -419.862770 Eh
Sum of electronic and thermal Energies -419.853662 Eh
Sum of electronic and thermal Enthalpies -419.852717 Eh
Sum of electronic and thermal Free Energies -419.897481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3831 3.8506 0.8233 4.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2390 -53.5827 -55.7200 10.3384 0.4240 -0.5247

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