GENERAL INFO

Title: 000183153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113514
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: -550.232404392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1819 -3.8383 0.0083 4.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2081 -72.4259 -72.2303 -8.5430 0.0122 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -550.232400770 Eh
Zero-point correction 0.184446 Eh
Thermal correction to Energy 0.196162 Eh
Thermal correction to Enthalpy 0.197106 Eh
Thermal correction to Gibbs Free Energy 0.146311 Eh
Sum of electronic and zero-point Energies -550.047955 Eh
Sum of electronic and thermal Energies -550.036239 Eh
Sum of electronic and thermal Enthalpies -550.035295 Eh
Sum of electronic and thermal Free Energies -550.086089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1589 3.8512 -0.0027 4.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3930 -72.6209 -72.2303 -8.7932 0.0109 -0.0019

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