GENERAL INFO

Title: 000250241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N7
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: -885.219056674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8333 -0.2939 -2.0724 3.5226

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6013 -122.8450 -99.6086 -1.2669 9.5015 2.4704

JOB |

Energies

Energy Value Units
SCF Done: -885.219071403 Eh
Zero-point correction 0.251255 Eh
Thermal correction to Energy 0.268718 Eh
Thermal correction to Enthalpy 0.269662 Eh
Thermal correction to Gibbs Free Energy 0.202979 Eh
Sum of electronic and zero-point Energies -884.967817 Eh
Sum of electronic and thermal Energies -884.950354 Eh
Sum of electronic and thermal Enthalpies -884.949409 Eh
Sum of electronic and thermal Free Energies -885.016093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6627 -2.3061 -0.0045 3.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7939 -98.3210 -122.9991 3.7982 -0.0324 -0.0063

Report data Creative Commons License
This HTML file Creative Commons License