GENERAL INFO

Title: 000124498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 9 O 3
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: -1227.30361794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1271 -5.0527 -0.6711 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3372 -109.6288 -157.9072 -18.7929 6.3489 -0.3763

JOB |

Energies

Energy Value Units
SCF Done: -1227.30354549 Eh
Zero-point correction 0.408495 Eh
Thermal correction to Energy 0.435883 Eh
Thermal correction to Enthalpy 0.436827 Eh
Thermal correction to Gibbs Free Energy 0.346590 Eh
Sum of electronic and zero-point Energies -1226.895050 Eh
Sum of electronic and thermal Energies -1226.867662 Eh
Sum of electronic and thermal Enthalpies -1226.866718 Eh
Sum of electronic and thermal Free Energies -1226.956955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9051 5.0895 0.7272 5.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2231 -111.2464 -157.7284 19.6164 -6.9214 -0.5166

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