GENERAL INFO

Title: 000223769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131540
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: -571.334509577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3216 -3.1283 -1.6377 4.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6962 -74.0682 -68.3922 4.9763 -0.2978 0.7635

JOB |

Energies

Energy Value Units
SCF Done: -571.334513957 Eh
Zero-point correction 0.199925 Eh
Thermal correction to Energy 0.209986 Eh
Thermal correction to Enthalpy 0.210930 Eh
Thermal correction to Gibbs Free Energy 0.164634 Eh
Sum of electronic and zero-point Energies -571.134589 Eh
Sum of electronic and thermal Energies -571.124528 Eh
Sum of electronic and thermal Enthalpies -571.123584 Eh
Sum of electronic and thermal Free Energies -571.169880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3442 -3.1162 1.6146 4.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0131 -74.2585 -68.3708 -4.7737 -0.2730 -0.7203

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