GENERAL INFO

Title: 000258181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O
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: -471.661841405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2250 0.8009 -0.5187 2.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6286 -78.0452 -59.2800 2.6919 -3.0591 -2.8547

JOB |

Energies

Energy Value Units
SCF Done: -471.661843750 Eh
Zero-point correction 0.126656 Eh
Thermal correction to Energy 0.136595 Eh
Thermal correction to Enthalpy 0.137539 Eh
Thermal correction to Gibbs Free Energy 0.091236 Eh
Sum of electronic and zero-point Energies -471.535188 Eh
Sum of electronic and thermal Energies -471.525249 Eh
Sum of electronic and thermal Enthalpies -471.524305 Eh
Sum of electronic and thermal Free Energies -471.570608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3275 -0.3324 0.5766 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6844 -78.1206 -59.0805 4.7435 2.6918 0.7956

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