GENERAL INFO

Title: 000146563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5
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: -737.880182250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1865 -2.7348 0.0003 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0614 -99.0418 -102.6295 6.4331 -0.0070 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -737.880182868 Eh
Zero-point correction 0.234716 Eh
Thermal correction to Energy 0.250031 Eh
Thermal correction to Enthalpy 0.250975 Eh
Thermal correction to Gibbs Free Energy 0.192085 Eh
Sum of electronic and zero-point Energies -737.645466 Eh
Sum of electronic and thermal Energies -737.630152 Eh
Sum of electronic and thermal Enthalpies -737.629208 Eh
Sum of electronic and thermal Free Energies -737.688098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1755 2.7556 -0.0003 5.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6363 -99.1602 -102.6295 -6.2981 0.0075 0.0016

Report data Creative Commons License
This HTML file Creative Commons License