GENERAL INFO

Title: 000070122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47358
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: -492.805094392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8210 -2.4440 0.0005 4.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0460 -56.2359 -58.8488 -11.3252 -0.0045 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -492.805103856 Eh
Zero-point correction 0.139152 Eh
Thermal correction to Energy 0.148707 Eh
Thermal correction to Enthalpy 0.149651 Eh
Thermal correction to Gibbs Free Energy 0.104339 Eh
Sum of electronic and zero-point Energies -492.665952 Eh
Sum of electronic and thermal Energies -492.656397 Eh
Sum of electronic and thermal Enthalpies -492.655453 Eh
Sum of electronic and thermal Free Energies -492.700765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0350 -2.0720 -0.0008 4.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0622 -58.2759 -58.8490 -11.8580 -0.0013 -0.0042

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