GENERAL INFO

Title: 000293752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N4O4
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: -1104.56841434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6792 1.2272 -0.2578 2.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1492 -125.9120 -140.4083 2.0646 -1.4930 0.6441

JOB |

Energies

Energy Value Units
SCF Done: -1104.56841051 Eh
Zero-point correction 0.387881 Eh
Thermal correction to Energy 0.413182 Eh
Thermal correction to Enthalpy 0.414126 Eh
Thermal correction to Gibbs Free Energy 0.328349 Eh
Sum of electronic and zero-point Energies -1104.180530 Eh
Sum of electronic and thermal Energies -1104.155229 Eh
Sum of electronic and thermal Enthalpies -1104.154284 Eh
Sum of electronic and thermal Free Energies -1104.240062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6677 -1.1285 0.5792 2.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3039 -126.7213 -140.4626 -3.1309 -1.0974 -0.7076

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