GENERAL INFO

Title: 000194342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 6 O 6
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: -1399.87656626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6639 -3.0564 0.7473 3.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5194 -147.6630 -161.8189 -12.7704 -4.0536 -13.1832

JOB |

Energies

Energy Value Units
SCF Done: -1399.87654898 Eh
Zero-point correction 0.366794 Eh
Thermal correction to Energy 0.395345 Eh
Thermal correction to Enthalpy 0.396289 Eh
Thermal correction to Gibbs Free Energy 0.302866 Eh
Sum of electronic and zero-point Energies -1399.509755 Eh
Sum of electronic and thermal Energies -1399.481204 Eh
Sum of electronic and thermal Enthalpies -1399.480260 Eh
Sum of electronic and thermal Free Energies -1399.573683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 3.1451 -0.3473 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1684 -140.4351 -168.4155 -10.9615 8.6712 4.9403

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