GENERAL INFO

Title: 000249066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4
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: -568.397931861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4640 1.6355 0.1053 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7317 -64.9502 -83.6880 8.2400 0.0275 -0.8895

JOB |

Energies

Energy Value Units
SCF Done: -568.397950153 Eh
Zero-point correction 0.201886 Eh
Thermal correction to Energy 0.214780 Eh
Thermal correction to Enthalpy 0.215725 Eh
Thermal correction to Gibbs Free Energy 0.162014 Eh
Sum of electronic and zero-point Energies -568.196064 Eh
Sum of electronic and thermal Energies -568.183170 Eh
Sum of electronic and thermal Enthalpies -568.182226 Eh
Sum of electronic and thermal Free Energies -568.235936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5020 -1.5425 0.2054 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4561 -65.3651 -83.6717 7.5080 -0.9991 0.5187

Report data Creative Commons License
This HTML file Creative Commons License