GENERAL INFO

Title: 000250006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O
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: -581.004183063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0190 2.3966 -0.0032 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3909 -70.3772 -68.6901 5.0402 -0.0081 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -581.004183875 Eh
Zero-point correction 0.137809 Eh
Thermal correction to Energy 0.148234 Eh
Thermal correction to Enthalpy 0.149178 Eh
Thermal correction to Gibbs Free Energy 0.101649 Eh
Sum of electronic and zero-point Energies -580.866375 Eh
Sum of electronic and thermal Energies -580.855950 Eh
Sum of electronic and thermal Enthalpies -580.855006 Eh
Sum of electronic and thermal Free Energies -580.902534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1009 2.3602 0.0032 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9656 -70.5908 -68.6902 -4.7420 -0.0083 0.0085

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