GENERAL INFO

Title: 000287114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N9
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: -1108.81791218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3995 -1.9203 -0.7341 2.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6331 -127.1446 -149.6149 -9.7906 -2.8516 -6.4248

JOB |

Energies

Energy Value Units
SCF Done: -1108.81791229 Eh
Zero-point correction 0.280632 Eh
Thermal correction to Energy 0.300561 Eh
Thermal correction to Enthalpy 0.301506 Eh
Thermal correction to Gibbs Free Energy 0.230418 Eh
Sum of electronic and zero-point Energies -1108.537280 Eh
Sum of electronic and thermal Energies -1108.517351 Eh
Sum of electronic and thermal Enthalpies -1108.516407 Eh
Sum of electronic and thermal Free Energies -1108.587495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3958 1.9173 0.7488 2.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3747 -127.2867 -149.4867 9.9160 3.6513 -6.2207

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