GENERAL INFO

Title: 000170048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 9 O 2
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: -1261.41316034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1792 -3.3065 -0.1067 12.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8820 -147.3279 -156.6033 -13.8974 -0.0248 0.0655

JOB |

Energies

Energy Value Units
SCF Done: -1261.41315633 Eh
Zero-point correction 0.330648 Eh
Thermal correction to Energy 0.353397 Eh
Thermal correction to Enthalpy 0.354342 Eh
Thermal correction to Gibbs Free Energy 0.277575 Eh
Sum of electronic and zero-point Energies -1261.082508 Eh
Sum of electronic and thermal Energies -1261.059759 Eh
Sum of electronic and thermal Enthalpies -1261.058815 Eh
Sum of electronic and thermal Free Energies -1261.135581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1708 3.3380 -0.0860 12.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5924 -147.3698 -156.5993 -14.4193 -0.3488 0.0636

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