GENERAL INFO

Title: 000216542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N7
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: -924.528352539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3611 -1.3844 -1.7560 4.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8652 -123.7602 -120.5193 20.2601 10.8559 -0.7865

JOB |

Energies

Energy Value Units
SCF Done: -924.528351094 Eh
Zero-point correction 0.284441 Eh
Thermal correction to Energy 0.300971 Eh
Thermal correction to Enthalpy 0.301916 Eh
Thermal correction to Gibbs Free Energy 0.238492 Eh
Sum of electronic and zero-point Energies -924.243910 Eh
Sum of electronic and thermal Energies -924.227380 Eh
Sum of electronic and thermal Enthalpies -924.226435 Eh
Sum of electronic and thermal Free Energies -924.289859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3522 1.3452 -1.8027 4.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8870 -123.4242 -120.8869 20.1375 -11.3779 0.9637

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