GENERAL INFO

Title: 000019856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 6 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: -790.906808667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6817 2.1752 0.2235 11.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9370 -83.3869 -102.5539 20.4453 -0.8263 -0.7828

JOB |

Energies

Energy Value Units
SCF Done: -790.906788491 Eh
Zero-point correction 0.220471 Eh
Thermal correction to Energy 0.237059 Eh
Thermal correction to Enthalpy 0.238004 Eh
Thermal correction to Gibbs Free Energy 0.174616 Eh
Sum of electronic and zero-point Energies -790.686318 Eh
Sum of electronic and thermal Energies -790.669729 Eh
Sum of electronic and thermal Enthalpies -790.668785 Eh
Sum of electronic and thermal Free Energies -790.732173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4959 -3.0137 0.0131 11.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0581 -86.3637 -102.6159 -23.7689 -0.0048 -0.0049

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