GENERAL INFO

Title: 000096429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62632
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: -492.739019961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6296 1.0089 0.0002 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6176 -49.6644 -58.9287 0.5368 -0.0020 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -492.739020250 Eh
Zero-point correction 0.137632 Eh
Thermal correction to Energy 0.147348 Eh
Thermal correction to Enthalpy 0.148292 Eh
Thermal correction to Gibbs Free Energy 0.102575 Eh
Sum of electronic and zero-point Energies -492.601388 Eh
Sum of electronic and thermal Energies -492.591672 Eh
Sum of electronic and thermal Enthalpies -492.590728 Eh
Sum of electronic and thermal Free Energies -492.636445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6302 1.0067 -0.0002 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9128 -49.8347 -58.9287 -0.2003 -0.0018 0.0007

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