GENERAL INFO

Title: 000154633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4
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: -643.348956321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7424 1.9503 0.0004 8.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7543 -75.8560 -92.1921 -0.7000 0.0015 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -643.348956953 Eh
Zero-point correction 0.193358 Eh
Thermal correction to Energy 0.204940 Eh
Thermal correction to Enthalpy 0.205885 Eh
Thermal correction to Gibbs Free Energy 0.156056 Eh
Sum of electronic and zero-point Energies -643.155599 Eh
Sum of electronic and thermal Energies -643.144017 Eh
Sum of electronic and thermal Enthalpies -643.143072 Eh
Sum of electronic and thermal Free Energies -643.192901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7555 1.8910 -0.0004 8.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1417 -75.8565 -92.1921 1.0011 -0.0004 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License