GENERAL INFO

Title: 000034922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 5
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: -774.768645413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3040 0.6945 -0.0004 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6292 -95.9413 -95.1566 3.8272 -0.0152 0.0532

JOB |

Energies

Energy Value Units
SCF Done: -774.768667301 Eh
Zero-point correction 0.222396 Eh
Thermal correction to Energy 0.235714 Eh
Thermal correction to Enthalpy 0.236658 Eh
Thermal correction to Gibbs Free Energy 0.182671 Eh
Sum of electronic and zero-point Energies -774.546271 Eh
Sum of electronic and thermal Energies -774.532953 Eh
Sum of electronic and thermal Enthalpies -774.532009 Eh
Sum of electronic and thermal Free Energies -774.585996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3160 -0.6530 0.0035 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9805 -96.0952 -95.1575 -3.4229 0.0307 0.0580

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