GENERAL INFO

Title: 000098066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62177
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: -492.749426984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5427 -1.9653 -0.2067 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6525 -74.6731 -59.4128 -8.3763 -1.1732 -1.3914

JOB |

Energies

Energy Value Units
SCF Done: -492.749419233 Eh
Zero-point correction 0.136459 Eh
Thermal correction to Energy 0.147503 Eh
Thermal correction to Enthalpy 0.148447 Eh
Thermal correction to Gibbs Free Energy 0.098725 Eh
Sum of electronic and zero-point Energies -492.612960 Eh
Sum of electronic and thermal Energies -492.601916 Eh
Sum of electronic and thermal Enthalpies -492.600972 Eh
Sum of electronic and thermal Free Energies -492.650694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5585 -1.9554 0.0221 3.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9791 -75.2405 -59.2909 -7.7546 0.0935 -0.0697

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