GENERAL INFO

Title: 000275547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O
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: -531.794730145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8377 -1.7772 -0.0025 2.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6224 -68.9437 -72.0817 -2.9771 -0.0088 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -531.794730029 Eh
Zero-point correction 0.152165 Eh
Thermal correction to Energy 0.161817 Eh
Thermal correction to Enthalpy 0.162761 Eh
Thermal correction to Gibbs Free Energy 0.116935 Eh
Sum of electronic and zero-point Energies -531.642565 Eh
Sum of electronic and thermal Energies -531.632913 Eh
Sum of electronic and thermal Enthalpies -531.631969 Eh
Sum of electronic and thermal Free Energies -531.677795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8513 1.7630 0.0025 2.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3441 -68.8439 -72.0816 2.8658 0.0092 -0.0122

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