GENERAL INFO

Title: 000073587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 6 O 4
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: -1175.85560989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1845 -1.7943 -5.7806 7.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6293 -149.1348 -159.7161 -7.0880 8.8728 13.3375

JOB |

Energies

Energy Value Units
SCF Done: -1175.85562024 Eh
Zero-point correction 0.392855 Eh
Thermal correction to Energy 0.419335 Eh
Thermal correction to Enthalpy 0.420279 Eh
Thermal correction to Gibbs Free Energy 0.332168 Eh
Sum of electronic and zero-point Energies -1175.462765 Eh
Sum of electronic and thermal Energies -1175.436285 Eh
Sum of electronic and thermal Enthalpies -1175.435341 Eh
Sum of electronic and thermal Free Energies -1175.523452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4099 -0.5184 5.8677 7.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7459 -146.7209 -160.6807 -9.1561 0.7815 16.5604

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