GENERAL INFO

Title: 000141656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73187
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: -571.314084173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3446 -4.2183 -0.3332 4.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5877 -64.1023 -71.5452 -2.9273 0.9134 1.5759

JOB |

Energies

Energy Value Units
SCF Done: -571.314081125 Eh
Zero-point correction 0.194686 Eh
Thermal correction to Energy 0.207264 Eh
Thermal correction to Enthalpy 0.208208 Eh
Thermal correction to Gibbs Free Energy 0.155889 Eh
Sum of electronic and zero-point Energies -571.119395 Eh
Sum of electronic and thermal Energies -571.106817 Eh
Sum of electronic and thermal Enthalpies -571.105873 Eh
Sum of electronic and thermal Free Energies -571.158192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1502 -4.2414 -0.1088 4.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7790 -64.0357 -71.7268 -2.0081 1.2716 1.2689

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