GENERAL INFO

Title: 000165291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -492.813906455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5261 -1.3845 0.7599 3.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0795 -72.1819 -59.1069 -3.6979 1.9936 -0.3582

JOB |

Energies

Energy Value Units
SCF Done: -492.813899860 Eh
Zero-point correction 0.140302 Eh
Thermal correction to Energy 0.149406 Eh
Thermal correction to Enthalpy 0.150350 Eh
Thermal correction to Gibbs Free Energy 0.105861 Eh
Sum of electronic and zero-point Energies -492.673598 Eh
Sum of electronic and thermal Energies -492.664494 Eh
Sum of electronic and thermal Enthalpies -492.663550 Eh
Sum of electronic and thermal Free Energies -492.708038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5752 -1.2365 0.7850 3.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2858 -72.4775 -59.0894 -2.5408 2.1550 -0.3414

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