GENERAL INFO

Title: 000173775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 4
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: -1017.59995029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6738 11.2229 -0.7231 14.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1294 -119.5981 -111.6304 20.9171 0.0479 -3.4756

JOB |

Energies

Energy Value Units
SCF Done: -1017.59989352 Eh
Zero-point correction 0.259618 Eh
Thermal correction to Energy 0.278144 Eh
Thermal correction to Enthalpy 0.279088 Eh
Thermal correction to Gibbs Free Energy 0.211797 Eh
Sum of electronic and zero-point Energies -1017.340276 Eh
Sum of electronic and thermal Energies -1017.321750 Eh
Sum of electronic and thermal Enthalpies -1017.320806 Eh
Sum of electronic and thermal Free Energies -1017.388096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7605 11.1715 0.0145 14.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0958 -119.5084 -112.1722 -23.0814 1.5118 4.2634

Report data Creative Commons License
This HTML file Creative Commons License