GENERAL INFO

Title: 000189287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 7 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: -1455.07016889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9084 -19.8522 -3.4255 22.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2623 -186.1665 -179.9702 18.1062 3.2947 -17.9094

JOB |

Energies

Energy Value Units
SCF Done: -1455.07014290 Eh
Zero-point correction 0.383679 Eh
Thermal correction to Energy 0.411661 Eh
Thermal correction to Enthalpy 0.412605 Eh
Thermal correction to Gibbs Free Energy 0.322138 Eh
Sum of electronic and zero-point Energies -1454.686464 Eh
Sum of electronic and thermal Energies -1454.658482 Eh
Sum of electronic and thermal Enthalpies -1454.657537 Eh
Sum of electronic and thermal Free Energies -1454.748005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0123 -19.7690 -3.6032 22.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0900 -196.0565 -170.9720 -18.9737 -5.5395 6.8616

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