GENERAL INFO

Title: 000081548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -680.480200886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6973 3.9442 0.2404 4.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6299 -65.8306 -95.1771 -0.5013 0.1021 0.6933

JOB |

Energies

Energy Value Units
SCF Done: -680.480197864 Eh
Zero-point correction 0.189163 Eh
Thermal correction to Energy 0.199868 Eh
Thermal correction to Enthalpy 0.200812 Eh
Thermal correction to Gibbs Free Energy 0.152693 Eh
Sum of electronic and zero-point Energies -680.291034 Eh
Sum of electronic and thermal Energies -680.280330 Eh
Sum of electronic and thermal Enthalpies -680.279386 Eh
Sum of electronic and thermal Free Energies -680.327505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6454 3.8503 0.2034 3.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6306 -65.9955 -95.1817 -0.2700 0.1370 0.6200

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