GENERAL INFO

Title: 000104061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 4 O 6
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: -1140.63576776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0336 0.0019 2.4303 2.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4442 -115.2837 -124.6591 -0.0143 0.2956 -0.1353

JOB |

Energies

Energy Value Units
SCF Done: -1140.63578269 Eh
Zero-point correction 0.378969 Eh
Thermal correction to Energy 0.403855 Eh
Thermal correction to Enthalpy 0.404800 Eh
Thermal correction to Gibbs Free Energy 0.321295 Eh
Sum of electronic and zero-point Energies -1140.256814 Eh
Sum of electronic and thermal Energies -1140.231927 Eh
Sum of electronic and thermal Enthalpies -1140.230983 Eh
Sum of electronic and thermal Free Energies -1140.314488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0396 0.0127 -2.4309 2.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4727 -115.2566 -123.2594 -0.1515 -0.3260 -0.0425

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