GENERAL INFO

Title: 000146346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 5 O 9
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: -1572.50204055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1248 -0.3492 3.7263 8.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6664 -169.9600 -182.2638 -36.3989 -4.2362 -28.0606

JOB |

Energies

Energy Value Units
SCF Done: -1572.50202407 Eh
Zero-point correction 0.408772 Eh
Thermal correction to Energy 0.440709 Eh
Thermal correction to Enthalpy 0.441653 Eh
Thermal correction to Gibbs Free Energy 0.336497 Eh
Sum of electronic and zero-point Energies -1572.093252 Eh
Sum of electronic and thermal Energies -1572.061315 Eh
Sum of electronic and thermal Enthalpies -1572.060371 Eh
Sum of electronic and thermal Free Energies -1572.165527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3393 0.1690 3.2994 8.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1058 -174.7190 -185.0399 -40.8579 -3.4305 -26.1055

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