GENERAL INFO

Title: 000130974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75494
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: -1227.30633344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9679 0.6904 -1.2503 7.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9350 -163.8466 -137.4048 -49.3733 8.8613 -11.0004

JOB |

Energies

Energy Value Units
SCF Done: -1227.30625757 Eh
Zero-point correction 0.410108 Eh
Thermal correction to Energy 0.436393 Eh
Thermal correction to Enthalpy 0.437338 Eh
Thermal correction to Gibbs Free Energy 0.351922 Eh
Sum of electronic and zero-point Energies -1226.896150 Eh
Sum of electronic and thermal Energies -1226.869864 Eh
Sum of electronic and thermal Enthalpies -1226.868920 Eh
Sum of electronic and thermal Free Energies -1226.954335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9284 -1.2943 -0.9613 7.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7142 -154.8435 -139.1585 -51.2091 -4.8452 10.9771

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