GENERAL INFO

Title: 000287099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N6O6
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: -1322.53237796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7882 10.4220 1.1626 14.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9705 -162.9441 -149.9104 -51.9467 -2.4208 1.4766

JOB |

Energies

Energy Value Units
SCF Done: -1322.53230515 Eh
Zero-point correction 0.334524 Eh
Thermal correction to Energy 0.358168 Eh
Thermal correction to Enthalpy 0.359113 Eh
Thermal correction to Gibbs Free Energy 0.280269 Eh
Sum of electronic and zero-point Energies -1322.197782 Eh
Sum of electronic and thermal Energies -1322.174137 Eh
Sum of electronic and thermal Enthalpies -1322.173192 Eh
Sum of electronic and thermal Free Energies -1322.252036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7739 8.1127 1.1608 14.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5820 -142.7801 -149.9362 -51.6022 -0.6450 1.0034

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