GENERAL INFO

Title: 000243140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147953
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: -699.847458973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8338 -1.0550 -0.4343 2.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2901 -84.6088 -83.8084 -2.7285 -7.4427 -2.3692

JOB |

Energies

Energy Value Units
SCF Done: -699.847415445 Eh
Zero-point correction 0.232660 Eh
Thermal correction to Energy 0.246762 Eh
Thermal correction to Enthalpy 0.247707 Eh
Thermal correction to Gibbs Free Energy 0.189375 Eh
Sum of electronic and zero-point Energies -699.614756 Eh
Sum of electronic and thermal Energies -699.600653 Eh
Sum of electronic and thermal Enthalpies -699.599709 Eh
Sum of electronic and thermal Free Energies -699.658040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9175 0.0563 -0.9921 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1788 -80.6366 -87.1568 2.7490 6.8057 1.4751

Report data Creative Commons License
This HTML file Creative Commons License