GENERAL INFO

Title: 000154631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94610
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: -643.342755543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8757 3.9273 0.0002 6.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4217 -83.9115 -92.2927 2.0427 0.0018 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -643.342758130 Eh
Zero-point correction 0.192841 Eh
Thermal correction to Energy 0.204477 Eh
Thermal correction to Enthalpy 0.205421 Eh
Thermal correction to Gibbs Free Energy 0.155433 Eh
Sum of electronic and zero-point Energies -643.149917 Eh
Sum of electronic and thermal Energies -643.138281 Eh
Sum of electronic and thermal Enthalpies -643.137337 Eh
Sum of electronic and thermal Free Energies -643.187325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9026 3.8937 -0.0002 6.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6691 -83.9190 -92.2927 -2.7935 0.0013 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License