GENERAL INFO

Title: 000242542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6O
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: -791.027963366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9039 4.1998 1.7946 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9910 -80.9379 -98.9506 -0.8777 -3.5233 11.4739

JOB |

Energies

Energy Value Units
SCF Done: -791.028000701 Eh
Zero-point correction 0.224433 Eh
Thermal correction to Energy 0.240122 Eh
Thermal correction to Enthalpy 0.241067 Eh
Thermal correction to Gibbs Free Energy 0.182112 Eh
Sum of electronic and zero-point Energies -790.803568 Eh
Sum of electronic and thermal Energies -790.787878 Eh
Sum of electronic and thermal Enthalpies -790.786934 Eh
Sum of electronic and thermal Free Energies -790.845889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6223 -4.1964 -0.0051 4.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2016 -74.7027 -104.8458 -1.4293 -0.0875 -0.1037

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