GENERAL INFO

Title: 000278805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4
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: -720.636411468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9179 2.3141 0.1310 2.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5872 -87.3244 -105.1999 -7.0371 -0.0815 0.4982

JOB |

Energies

Energy Value Units
SCF Done: -720.636403874 Eh
Zero-point correction 0.228516 Eh
Thermal correction to Energy 0.241968 Eh
Thermal correction to Enthalpy 0.242912 Eh
Thermal correction to Gibbs Free Energy 0.188298 Eh
Sum of electronic and zero-point Energies -720.407888 Eh
Sum of electronic and thermal Energies -720.394436 Eh
Sum of electronic and thermal Enthalpies -720.393492 Eh
Sum of electronic and thermal Free Energies -720.448106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8397 -2.3472 0.0250 2.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1480 -87.4649 -105.2088 -6.8142 -0.0130 -0.0223

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