GENERAL INFO

Title: 000137324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -1251.10988648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6476 -3.2187 -1.0578 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8674 -138.6519 -143.8267 13.2099 -12.4836 6.7351

JOB |

Energies

Energy Value Units
SCF Done: -1251.10989130 Eh
Zero-point correction 0.327116 Eh
Thermal correction to Energy 0.351496 Eh
Thermal correction to Enthalpy 0.352441 Eh
Thermal correction to Gibbs Free Energy 0.269414 Eh
Sum of electronic and zero-point Energies -1250.782775 Eh
Sum of electronic and thermal Energies -1250.758395 Eh
Sum of electronic and thermal Enthalpies -1250.757451 Eh
Sum of electronic and thermal Free Energies -1250.840477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3138 3.4174 1.2055 4.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9951 -136.7973 -140.9432 -4.9037 5.7767 5.6839

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