GENERAL INFO

Title: 000171185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1192.06414931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0664 5.3542 -2.6144 7.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3293 -163.2470 -132.0692 6.8572 22.3898 -5.2213

JOB |

Energies

Energy Value Units
SCF Done: -1192.06412223 Eh
Zero-point correction 0.313630 Eh
Thermal correction to Energy 0.335905 Eh
Thermal correction to Enthalpy 0.336849 Eh
Thermal correction to Gibbs Free Energy 0.261064 Eh
Sum of electronic and zero-point Energies -1191.750492 Eh
Sum of electronic and thermal Energies -1191.728217 Eh
Sum of electronic and thermal Enthalpies -1191.727273 Eh
Sum of electronic and thermal Free Energies -1191.803058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9965 -5.5176 2.3995 7.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0213 -163.2165 -132.0323 -6.5980 -22.4173 -6.9579

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