GENERAL INFO

Title: 000077453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 5
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: -1252.02760839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0515 0.0035 0.0008 8.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4697 -172.9934 -137.5319 -0.0097 -0.0088 14.5551

JOB |

Energies

Energy Value Units
SCF Done: -1252.02766633 Eh
Zero-point correction 0.334051 Eh
Thermal correction to Energy 0.358498 Eh
Thermal correction to Enthalpy 0.359442 Eh
Thermal correction to Gibbs Free Energy 0.276892 Eh
Sum of electronic and zero-point Energies -1251.693615 Eh
Sum of electronic and thermal Energies -1251.669168 Eh
Sum of electronic and thermal Enthalpies -1251.668224 Eh
Sum of electronic and thermal Free Energies -1251.750775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0514 -0.0074 -0.0001 8.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2456 -171.8396 -138.6858 -0.0225 0.0170 -15.8572

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