GENERAL INFO

Title: 000255881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156083
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: -471.699897405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1842 -0.4876 -0.0078 3.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2155 -60.6647 -58.6880 -1.3185 -0.0238 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -471.699919308 Eh
Zero-point correction 0.129602 Eh
Thermal correction to Energy 0.138713 Eh
Thermal correction to Enthalpy 0.139657 Eh
Thermal correction to Gibbs Free Energy 0.094499 Eh
Sum of electronic and zero-point Energies -471.570317 Eh
Sum of electronic and thermal Energies -471.561206 Eh
Sum of electronic and thermal Enthalpies -471.560262 Eh
Sum of electronic and thermal Free Energies -471.605420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1499 -0.6746 0.0055 3.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2755 -60.9236 -58.6886 0.7809 -0.0236 -0.0111

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