GENERAL INFO

Title: 000048863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 6 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: -1138.61175976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5406 0.3719 1.6502 1.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7675 -128.4119 -150.8358 1.3509 0.8851 5.6855

JOB |

Energies

Energy Value Units
SCF Done: -1138.61185057 Eh
Zero-point correction 0.392435 Eh
Thermal correction to Energy 0.416684 Eh
Thermal correction to Enthalpy 0.417629 Eh
Thermal correction to Gibbs Free Energy 0.337704 Eh
Sum of electronic and zero-point Energies -1138.219416 Eh
Sum of electronic and thermal Energies -1138.195166 Eh
Sum of electronic and thermal Enthalpies -1138.194222 Eh
Sum of electronic and thermal Free Energies -1138.274147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6113 -0.1851 -1.6577 1.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9420 -129.4364 -149.7070 -1.1482 -1.1406 7.5690

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