GENERAL INFO

Title: 000125533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65938
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: -571.256236378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0343 -1.5531 -1.2662 2.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6041 -69.3453 -69.2001 10.6432 -1.7331 1.0501

JOB |

Energies

Energy Value Units
SCF Done: -571.256208308 Eh
Zero-point correction 0.194375 Eh
Thermal correction to Energy 0.207053 Eh
Thermal correction to Enthalpy 0.207997 Eh
Thermal correction to Gibbs Free Energy 0.155575 Eh
Sum of electronic and zero-point Energies -571.061834 Eh
Sum of electronic and thermal Energies -571.049156 Eh
Sum of electronic and thermal Enthalpies -571.048212 Eh
Sum of electronic and thermal Free Energies -571.100633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0241 -1.9847 0.3423 2.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6567 -68.1838 -70.0745 -8.5952 -6.7338 -0.5139

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