GENERAL INFO

Title: 000161395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 7
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: -1288.18853997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7670 -0.2529 0.9769 9.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4756 -160.5771 -144.3075 6.6031 -4.2928 12.5798

JOB |

Energies

Energy Value Units
SCF Done: -1288.18850786 Eh
Zero-point correction 0.324825 Eh
Thermal correction to Energy 0.350299 Eh
Thermal correction to Enthalpy 0.351244 Eh
Thermal correction to Gibbs Free Energy 0.263737 Eh
Sum of electronic and zero-point Energies -1287.863683 Eh
Sum of electronic and thermal Energies -1287.838209 Eh
Sum of electronic and thermal Enthalpies -1287.837264 Eh
Sum of electronic and thermal Free Energies -1287.924771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7750 0.0596 0.9284 9.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8477 -160.2987 -145.0241 7.5470 -4.4086 13.1654

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