GENERAL INFO

Title: 000035795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 8
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: -711.103743529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0367 2.4807 0.3352 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7950 -69.5954 -93.4277 -7.9064 -6.2743 4.2437

JOB |

Energies

Energy Value Units
SCF Done: -711.103754366 Eh
Zero-point correction 0.211016 Eh
Thermal correction to Energy 0.226031 Eh
Thermal correction to Enthalpy 0.226976 Eh
Thermal correction to Gibbs Free Energy 0.169547 Eh
Sum of electronic and zero-point Energies -710.892738 Eh
Sum of electronic and thermal Energies -710.877723 Eh
Sum of electronic and thermal Enthalpies -710.876779 Eh
Sum of electronic and thermal Free Energies -710.934207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9348 -2.5431 0.0049 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4278 -70.3707 -94.6284 -7.6382 -0.1110 -0.0694

Report data Creative Commons License
This HTML file Creative Commons License