GENERAL INFO

Title: 000277271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O
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: -549.017225886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2106 1.7240 0.0003 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0545 -69.6110 -69.0650 -11.0583 0.0021 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -549.017235297 Eh
Zero-point correction 0.162615 Eh
Thermal correction to Energy 0.172946 Eh
Thermal correction to Enthalpy 0.173890 Eh
Thermal correction to Gibbs Free Energy 0.126139 Eh
Sum of electronic and zero-point Energies -548.854620 Eh
Sum of electronic and thermal Energies -548.844290 Eh
Sum of electronic and thermal Enthalpies -548.843345 Eh
Sum of electronic and thermal Free Energies -548.891096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 -1.7281 0.0002 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5276 -70.1463 -69.0649 -11.2262 0.0005 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License