GENERAL INFO

Title: 000283404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4
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: -606.408064404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7920 3.7263 1.1986 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2784 -72.9758 -86.4816 -5.0248 -4.9899 -0.5952

JOB |

Energies

Energy Value Units
SCF Done: -606.408060393 Eh
Zero-point correction 0.208397 Eh
Thermal correction to Energy 0.220986 Eh
Thermal correction to Enthalpy 0.221930 Eh
Thermal correction to Gibbs Free Energy 0.167848 Eh
Sum of electronic and zero-point Energies -606.199664 Eh
Sum of electronic and thermal Energies -606.187075 Eh
Sum of electronic and thermal Enthalpies -606.186131 Eh
Sum of electronic and thermal Free Energies -606.240212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8009 -3.7040 1.2533 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8844 -73.3833 -86.3246 -4.2514 5.1952 0.4449

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