GENERAL INFO

Title: 000128050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -623.711985034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9702 7.4566 -0.0022 8.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6660 -79.2568 -85.2423 4.2634 0.0207 0.0445

JOB |

Energies

Energy Value Units
SCF Done: -623.711981144 Eh
Zero-point correction 0.218556 Eh
Thermal correction to Energy 0.231150 Eh
Thermal correction to Enthalpy 0.232094 Eh
Thermal correction to Gibbs Free Energy 0.180919 Eh
Sum of electronic and zero-point Energies -623.493425 Eh
Sum of electronic and thermal Energies -623.480831 Eh
Sum of electronic and thermal Enthalpies -623.479887 Eh
Sum of electronic and thermal Free Energies -623.531063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7851 7.5278 -0.0008 8.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2712 -80.8049 -85.2426 5.6458 -0.0071 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License