GENERAL INFO

Title: 000081068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50246
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: -550.208503639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4365 -2.0584 -2.2244 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0822 -62.0114 -78.7651 -4.6156 -13.0796 0.2007

JOB |

Energies

Energy Value Units
SCF Done: -550.208492728 Eh
Zero-point correction 0.183980 Eh
Thermal correction to Energy 0.196433 Eh
Thermal correction to Enthalpy 0.197378 Eh
Thermal correction to Gibbs Free Energy 0.144116 Eh
Sum of electronic and zero-point Energies -550.024513 Eh
Sum of electronic and thermal Energies -550.012059 Eh
Sum of electronic and thermal Enthalpies -550.011115 Eh
Sum of electronic and thermal Free Energies -550.064377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3756 -2.1129 -2.2118 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5876 -62.4294 -78.8601 -4.4291 -12.7614 -0.3766

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