GENERAL INFO

Title: 000263990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N10
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: -1089.21717914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1858 0.7827 0.1047 1.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5327 -113.8084 -150.4897 1.0923 -8.5553 -0.7838

JOB |

Energies

Energy Value Units
SCF Done: -1089.21716771 Eh
Zero-point correction 0.310797 Eh
Thermal correction to Energy 0.331608 Eh
Thermal correction to Enthalpy 0.332553 Eh
Thermal correction to Gibbs Free Energy 0.257865 Eh
Sum of electronic and zero-point Energies -1088.906371 Eh
Sum of electronic and thermal Energies -1088.885559 Eh
Sum of electronic and thermal Enthalpies -1088.884615 Eh
Sum of electronic and thermal Free Energies -1088.959303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1806 -0.7908 -0.0966 1.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4500 -114.3461 -143.9366 3.3324 11.6453 -4.3160

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