GENERAL INFO

Title: 000147987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80502
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: -571.257283224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9165 -2.9613 -0.0387 3.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9638 -54.8979 -73.8459 -3.9543 1.5985 -2.4723

JOB |

Energies

Energy Value Units
SCF Done: -571.257291576 Eh
Zero-point correction 0.193709 Eh
Thermal correction to Energy 0.207031 Eh
Thermal correction to Enthalpy 0.207975 Eh
Thermal correction to Gibbs Free Energy 0.154103 Eh
Sum of electronic and zero-point Energies -571.063583 Eh
Sum of electronic and thermal Energies -571.050261 Eh
Sum of electronic and thermal Enthalpies -571.049317 Eh
Sum of electronic and thermal Free Energies -571.103188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9392 -2.9316 0.3666 3.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7045 -54.4748 -74.1338 3.6617 1.1634 -0.2551

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