GENERAL INFO

Title: 000229077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N5O
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: -579.848481144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7341 0.2851 0.0002 0.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9860 -86.7611 -66.1037 5.0412 -0.0006 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -579.848479090 Eh
Zero-point correction 0.116691 Eh
Thermal correction to Energy 0.126009 Eh
Thermal correction to Enthalpy 0.126954 Eh
Thermal correction to Gibbs Free Energy 0.081754 Eh
Sum of electronic and zero-point Energies -579.731788 Eh
Sum of electronic and thermal Energies -579.722470 Eh
Sum of electronic and thermal Enthalpies -579.721525 Eh
Sum of electronic and thermal Free Energies -579.766725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7407 0.2678 0.0002 0.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3720 -86.5237 -66.1036 5.9737 -0.0007 -0.0008

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