GENERAL INFO

Title: 000043792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 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: -1306.01374929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2893 -1.0754 4.1207 11.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.3688 -169.5412 -147.7625 -1.5620 2.4789 2.8191

JOB |

Energies

Energy Value Units
SCF Done: -1306.01380322 Eh
Zero-point correction 0.329012 Eh
Thermal correction to Energy 0.352614 Eh
Thermal correction to Enthalpy 0.353558 Eh
Thermal correction to Gibbs Free Energy 0.274391 Eh
Sum of electronic and zero-point Energies -1305.684791 Eh
Sum of electronic and thermal Energies -1305.661189 Eh
Sum of electronic and thermal Enthalpies -1305.660245 Eh
Sum of electronic and thermal Free Energies -1305.739412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4149 -2.9827 -2.5753 11.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9149 -166.4579 -150.3219 3.0353 5.7814 8.3103

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