GENERAL INFO

Title: 000241821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5
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: -699.854761809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2723 1.7448 0.1149 2.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8250 -70.4383 -102.0106 5.8906 0.0333 2.0234

JOB |

Energies

Energy Value Units
SCF Done: -699.854777909 Eh
Zero-point correction 0.231735 Eh
Thermal correction to Energy 0.246614 Eh
Thermal correction to Enthalpy 0.247558 Eh
Thermal correction to Gibbs Free Energy 0.188736 Eh
Sum of electronic and zero-point Energies -699.623043 Eh
Sum of electronic and thermal Energies -699.608164 Eh
Sum of electronic and thermal Enthalpies -699.607220 Eh
Sum of electronic and thermal Free Energies -699.666042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3200 -1.7128 0.0099 2.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5379 -70.5609 -102.1433 6.0501 -0.0158 -0.0399

Report data Creative Commons License
This HTML file Creative Commons License