GENERAL INFO

Title: 000265383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166666
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: -571.191377701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3063 -1.3254 -1.6074 2.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7491 -80.2845 -74.5195 -14.7673 -13.6684 -2.3892

JOB |

Energies

Energy Value Units
SCF Done: -571.191367253 Eh
Zero-point correction 0.191489 Eh
Thermal correction to Energy 0.204708 Eh
Thermal correction to Enthalpy 0.205653 Eh
Thermal correction to Gibbs Free Energy 0.147827 Eh
Sum of electronic and zero-point Energies -570.999879 Eh
Sum of electronic and thermal Energies -570.986659 Eh
Sum of electronic and thermal Enthalpies -570.985715 Eh
Sum of electronic and thermal Free Energies -571.043540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2949 -1.6720 -1.2453 2.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6756 -82.2029 -72.7889 -17.4156 -10.2899 -0.2948

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