GENERAL INFO

Title: 000041370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 4
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: -719.375785284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1724 0.3447 -0.1345 0.4082

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4064 -102.5534 -93.6534 8.3493 0.7422 1.5749

JOB |

Energies

Energy Value Units
SCF Done: -719.375732124 Eh
Zero-point correction 0.202814 Eh
Thermal correction to Energy 0.215722 Eh
Thermal correction to Enthalpy 0.216666 Eh
Thermal correction to Gibbs Free Energy 0.160254 Eh
Sum of electronic and zero-point Energies -719.172918 Eh
Sum of electronic and thermal Energies -719.160011 Eh
Sum of electronic and thermal Enthalpies -719.159066 Eh
Sum of electronic and thermal Free Energies -719.215478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1771 0.2955 -0.2196 0.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1443 -101.4641 -95.0205 8.0996 -1.3756 3.5921

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