GENERAL INFO

Title: 000282481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5N5O
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: -693.995950251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6884 9.3259 0.1153 9.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3223 -86.5136 -84.5829 5.4213 0.3143 0.0601

JOB |

Energies

Energy Value Units
SCF Done: -693.995973929 Eh
Zero-point correction 0.129779 Eh
Thermal correction to Energy 0.143736 Eh
Thermal correction to Enthalpy 0.144680 Eh
Thermal correction to Gibbs Free Energy 0.088984 Eh
Sum of electronic and zero-point Energies -693.866195 Eh
Sum of electronic and thermal Energies -693.852238 Eh
Sum of electronic and thermal Enthalpies -693.851294 Eh
Sum of electronic and thermal Free Energies -693.906990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3197 -9.1208 -0.0003 9.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1969 -89.7038 -84.5815 4.8268 -0.0039 0.0035

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