GENERAL INFO

Title: 000231193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
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: -571.241134900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7041 3.4903 -0.0031 4.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7398 -73.3426 -71.4862 1.2295 0.0130 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -571.241134813 Eh
Zero-point correction 0.193155 Eh
Thermal correction to Energy 0.205604 Eh
Thermal correction to Enthalpy 0.206548 Eh
Thermal correction to Gibbs Free Energy 0.153731 Eh
Sum of electronic and zero-point Energies -571.047980 Eh
Sum of electronic and thermal Energies -571.035531 Eh
Sum of electronic and thermal Enthalpies -571.034586 Eh
Sum of electronic and thermal Free Energies -571.087404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6980 -3.4950 0.0003 4.4152

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7696 -74.0808 -71.4862 -1.5057 -0.0045 0.0001

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