GENERAL INFO

Title: 000200223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -814.019330513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2592 3.3912 0.4478 3.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5673 -100.4754 -115.7092 15.8991 4.1475 5.4301

JOB |

Energies

Energy Value Units
SCF Done: -814.019314634 Eh
Zero-point correction 0.249327 Eh
Thermal correction to Energy 0.264916 Eh
Thermal correction to Enthalpy 0.265860 Eh
Thermal correction to Gibbs Free Energy 0.205920 Eh
Sum of electronic and zero-point Energies -813.769988 Eh
Sum of electronic and thermal Energies -813.754398 Eh
Sum of electronic and thermal Enthalpies -813.753454 Eh
Sum of electronic and thermal Free Energies -813.813395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3785 -3.3639 -0.2630 3.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7545 -99.4650 -117.0890 14.9427 1.2244 -0.8343

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