GENERAL INFO

Title: 000221105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5
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: -584.441812930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7471 2.1550 -0.4410 2.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2447 -80.2676 -78.2882 -1.8901 0.5768 0.5055

JOB |

Energies

Energy Value Units
SCF Done: -584.441817959 Eh
Zero-point correction 0.191177 Eh
Thermal correction to Energy 0.202660 Eh
Thermal correction to Enthalpy 0.203604 Eh
Thermal correction to Gibbs Free Energy 0.153624 Eh
Sum of electronic and zero-point Energies -584.250641 Eh
Sum of electronic and thermal Energies -584.239158 Eh
Sum of electronic and thermal Enthalpies -584.238214 Eh
Sum of electronic and thermal Free Energies -584.288194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7477 -2.1993 0.0005 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1846 -80.6668 -78.1702 1.9951 -0.0064 -0.0040

Report data Creative Commons License
This HTML file Creative Commons License