GENERAL INFO

Title: 000047933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -571.265511397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7955 -0.3241 1.3241 3.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5291 -56.8075 -78.4279 3.7091 8.7355 -0.6141

JOB |

Energies

Energy Value Units
SCF Done: -571.265515305 Eh
Zero-point correction 0.195013 Eh
Thermal correction to Energy 0.207758 Eh
Thermal correction to Enthalpy 0.208702 Eh
Thermal correction to Gibbs Free Energy 0.156220 Eh
Sum of electronic and zero-point Energies -571.070502 Eh
Sum of electronic and thermal Energies -571.057757 Eh
Sum of electronic and thermal Enthalpies -571.056813 Eh
Sum of electronic and thermal Free Energies -571.109295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8135 0.3719 -1.2726 3.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0676 -56.8473 -78.0504 -3.3340 -8.7212 0.4213

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