GENERAL INFO

Title: 000276749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N9
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: -1032.72457077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5435 -0.1903 -0.1707 2.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8460 -120.9763 -128.3647 -7.7879 2.7978 -0.6308

JOB |

Energies

Energy Value Units
SCF Done: -1032.72452158 Eh
Zero-point correction 0.270915 Eh
Thermal correction to Energy 0.288582 Eh
Thermal correction to Enthalpy 0.289526 Eh
Thermal correction to Gibbs Free Energy 0.223757 Eh
Sum of electronic and zero-point Energies -1032.453607 Eh
Sum of electronic and thermal Energies -1032.435940 Eh
Sum of electronic and thermal Enthalpies -1032.434996 Eh
Sum of electronic and thermal Free Energies -1032.500765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5304 0.3569 -0.0668 2.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7065 -122.6854 -127.3944 -5.9201 -5.0113 2.3812

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