GENERAL INFO

Title: 000004396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1287.58799016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9950 -1.5368 -0.1902 4.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0414 -154.0539 -161.3517 -30.7271 -9.2715 7.7423

JOB |

Energies

Energy Value Units
SCF Done: -1287.58786589 Eh
Zero-point correction 0.367382 Eh
Thermal correction to Energy 0.391126 Eh
Thermal correction to Enthalpy 0.392071 Eh
Thermal correction to Gibbs Free Energy 0.311260 Eh
Sum of electronic and zero-point Energies -1287.220484 Eh
Sum of electronic and thermal Energies -1287.196739 Eh
Sum of electronic and thermal Enthalpies -1287.195795 Eh
Sum of electronic and thermal Free Energies -1287.276606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9055 -1.4059 -1.0607 4.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4467 -163.8946 -154.2967 -19.9511 -21.8292 5.6923

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