GENERAL INFO

Title: 000225775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6
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: -715.893455282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2595 0.1512 0.1218 0.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4970 -82.5205 -89.4421 -0.9763 5.4576 0.0706

JOB |

Energies

Energy Value Units
SCF Done: -715.893466940 Eh
Zero-point correction 0.221900 Eh
Thermal correction to Energy 0.235910 Eh
Thermal correction to Enthalpy 0.236854 Eh
Thermal correction to Gibbs Free Energy 0.178877 Eh
Sum of electronic and zero-point Energies -715.671567 Eh
Sum of electronic and thermal Energies -715.657557 Eh
Sum of electronic and thermal Enthalpies -715.656613 Eh
Sum of electronic and thermal Free Energies -715.714590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2614 0.1628 0.1009 0.3241

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8922 -82.5679 -90.0364 -0.6740 4.8132 0.0073

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