GENERAL INFO

Title: 000154830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 2
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: -495.088803917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2595 -1.8714 3.7178 5.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1429 -61.5168 -61.5247 10.1684 -2.2203 -1.5993

JOB |

Energies

Energy Value Units
SCF Done: -495.088806979 Eh
Zero-point correction 0.179160 Eh
Thermal correction to Energy 0.191263 Eh
Thermal correction to Enthalpy 0.192207 Eh
Thermal correction to Gibbs Free Energy 0.139421 Eh
Sum of electronic and zero-point Energies -494.909647 Eh
Sum of electronic and thermal Energies -494.897544 Eh
Sum of electronic and thermal Enthalpies -494.896600 Eh
Sum of electronic and thermal Free Energies -494.949386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2607 1.9109 -3.6965 5.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2961 -62.2247 -61.7400 -10.5844 2.7525 -1.3990

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