GENERAL INFO

Title: 000152914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 N 5 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: -970.491134005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3624 -2.4464 3.1158 4.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2335 -119.5258 -118.2656 14.4500 12.6377 5.0872

JOB |

Energies

Energy Value Units
SCF Done: -970.491146264 Eh
Zero-point correction 0.379484 Eh
Thermal correction to Energy 0.403817 Eh
Thermal correction to Enthalpy 0.404761 Eh
Thermal correction to Gibbs Free Energy 0.321916 Eh
Sum of electronic and zero-point Energies -970.111662 Eh
Sum of electronic and thermal Energies -970.087329 Eh
Sum of electronic and thermal Enthalpies -970.086385 Eh
Sum of electronic and thermal Free Energies -970.169231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2727 -2.4446 3.1834 4.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2990 -119.1144 -119.0287 15.0159 12.0564 5.3116

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