GENERAL INFO

Title: 000239481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N6
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: -869.225079413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7219 -0.7500 1.7468 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3722 -103.8395 -115.2271 -5.6214 1.8838 3.4945

JOB |

Energies

Energy Value Units
SCF Done: -869.225095445 Eh
Zero-point correction 0.265547 Eh
Thermal correction to Energy 0.282304 Eh
Thermal correction to Enthalpy 0.283248 Eh
Thermal correction to Gibbs Free Energy 0.218893 Eh
Sum of electronic and zero-point Energies -868.959548 Eh
Sum of electronic and thermal Energies -868.942791 Eh
Sum of electronic and thermal Enthalpies -868.941847 Eh
Sum of electronic and thermal Free Energies -869.006202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6982 0.8662 -1.7021 2.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6135 -105.0488 -114.6551 5.2221 -1.5788 4.0864

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