GENERAL INFO

Title: 000221104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5
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: -775.911215232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5993 -4.1192 0.0721 4.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0877 -102.9179 -100.7842 -13.2264 0.3316 -0.0812

JOB |

Energies

Energy Value Units
SCF Done: -775.911210484 Eh
Zero-point correction 0.243795 Eh
Thermal correction to Energy 0.258172 Eh
Thermal correction to Enthalpy 0.259116 Eh
Thermal correction to Gibbs Free Energy 0.200853 Eh
Sum of electronic and zero-point Energies -775.667415 Eh
Sum of electronic and thermal Energies -775.653038 Eh
Sum of electronic and thermal Enthalpies -775.652094 Eh
Sum of electronic and thermal Free Energies -775.710357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5565 -4.1258 -0.0297 4.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7731 -103.3825 -100.7895 -12.9123 0.0035 -0.1320

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