GENERAL INFO

Title: 000129753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 N 4 O 7
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: -1332.38810856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5951 4.1595 -0.5130 4.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5952 -149.7134 -163.9952 14.0637 3.8089 0.3161

JOB |

Energies

Energy Value Units
SCF Done: -1332.38808118 Eh
Zero-point correction 0.443117 Eh
Thermal correction to Energy 0.473709 Eh
Thermal correction to Enthalpy 0.474654 Eh
Thermal correction to Gibbs Free Energy 0.377348 Eh
Sum of electronic and zero-point Energies -1331.944964 Eh
Sum of electronic and thermal Energies -1331.914372 Eh
Sum of electronic and thermal Enthalpies -1331.913428 Eh
Sum of electronic and thermal Free Energies -1332.010733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5990 4.4360 -0.2772 4.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4400 -143.1721 -164.2230 16.4142 3.3692 1.9626

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