GENERAL INFO

Title: 000119162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89229
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -492.571845211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -10.0352 0.0001 10.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8527 -92.5516 -65.3281 -0.0014 0.8838 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -492.571840140 Eh
Zero-point correction 0.131852 Eh
Thermal correction to Energy 0.141108 Eh
Thermal correction to Enthalpy 0.142052 Eh
Thermal correction to Gibbs Free Energy 0.097303 Eh
Sum of electronic and zero-point Energies -492.439988 Eh
Sum of electronic and thermal Energies -492.430733 Eh
Sum of electronic and thermal Enthalpies -492.429788 Eh
Sum of electronic and thermal Free Energies -492.474537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 10.8213 0.0000 10.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7391 -94.2583 -65.4417 -0.0001 -2.7016 0.0000

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