GENERAL INFO

Title: 000152148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -826.376771622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.8734 -89.0325 -115.2459 25.5816 -0.0210 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -826.376764584 Eh
Zero-point correction 0.248613 Eh
Thermal correction to Energy 0.266011 Eh
Thermal correction to Enthalpy 0.266955 Eh
Thermal correction to Gibbs Free Energy 0.201861 Eh
Sum of electronic and zero-point Energies -826.128152 Eh
Sum of electronic and thermal Energies -826.110754 Eh
Sum of electronic and thermal Enthalpies -826.109810 Eh
Sum of electronic and thermal Free Energies -826.174903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.1834 -89.7225 -115.2457 24.3965 -0.0211 -0.0059

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