GENERAL INFO

Title: 000252680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159004
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: -715.835598437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8875 2.7568 0.5810 4.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2180 -95.0128 -91.9130 -4.4242 0.8522 -1.7267

JOB |

Energies

Energy Value Units
SCF Done: -715.835594649 Eh
Zero-point correction 0.219729 Eh
Thermal correction to Energy 0.234391 Eh
Thermal correction to Enthalpy 0.235335 Eh
Thermal correction to Gibbs Free Energy 0.175815 Eh
Sum of electronic and zero-point Energies -715.615865 Eh
Sum of electronic and thermal Energies -715.601204 Eh
Sum of electronic and thermal Enthalpies -715.600260 Eh
Sum of electronic and thermal Free Energies -715.659780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9675 2.5124 -1.0748 4.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2654 -94.1240 -92.7719 3.7256 0.2684 2.2441

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