GENERAL INFO

Title: 000283335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N10O6
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: -1464.76914693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 1.5038 9.4376 9.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4596 -204.6415 -173.3846 -2.0242 1.7015 4.4753

JOB |

Energies

Energy Value Units
SCF Done: -1464.76911872 Eh
Zero-point correction 0.336200 Eh
Thermal correction to Energy 0.364713 Eh
Thermal correction to Enthalpy 0.365657 Eh
Thermal correction to Gibbs Free Energy 0.269183 Eh
Sum of electronic and zero-point Energies -1464.432919 Eh
Sum of electronic and thermal Energies -1464.404406 Eh
Sum of electronic and thermal Enthalpies -1464.403462 Eh
Sum of electronic and thermal Free Energies -1464.499936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 0.2405 -9.5533 9.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1952 -203.5747 -171.3336 -0.2810 0.5527 0.5870

Report data Creative Commons License
This HTML file Creative Commons License