GENERAL INFO

Title: 000187273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1379.07018952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5026 2.3625 -0.0415 3.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5527 -147.6594 -138.5452 31.6130 -7.0031 9.1572

JOB |

Energies

Energy Value Units
SCF Done: -1379.07015350 Eh
Zero-point correction 0.375664 Eh
Thermal correction to Energy 0.402171 Eh
Thermal correction to Enthalpy 0.403115 Eh
Thermal correction to Gibbs Free Energy 0.317609 Eh
Sum of electronic and zero-point Energies -1378.694490 Eh
Sum of electronic and thermal Energies -1378.667983 Eh
Sum of electronic and thermal Enthalpies -1378.667039 Eh
Sum of electronic and thermal Free Energies -1378.752544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4859 -3.4019 0.1898 3.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7575 -175.2164 -139.7076 -6.5864 3.2936 13.2753

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