GENERAL INFO

Title: 000080760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 1
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: -550.245451633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1850 5.2195 0.0102 5.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6209 -60.9594 -77.4446 -12.0945 -0.0264 -0.0513

JOB |

Energies

Energy Value Units
SCF Done: -550.245432788 Eh
Zero-point correction 0.183646 Eh
Thermal correction to Energy 0.195080 Eh
Thermal correction to Enthalpy 0.196024 Eh
Thermal correction to Gibbs Free Energy 0.146590 Eh
Sum of electronic and zero-point Energies -550.061787 Eh
Sum of electronic and thermal Energies -550.050353 Eh
Sum of electronic and thermal Enthalpies -550.049409 Eh
Sum of electronic and thermal Free Energies -550.098842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0401 5.2777 0.0098 5.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7716 -61.9717 -77.4440 -11.6692 -0.0338 -0.0404

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