GENERAL INFO

Title: 000196643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1253.88145281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9849 -1.0352 -2.1656 3.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2876 -137.1931 -152.3022 3.3346 -7.4030 -8.6440

JOB |

Energies

Energy Value Units
SCF Done: -1253.88149118 Eh
Zero-point correction 0.388431 Eh
Thermal correction to Energy 0.415769 Eh
Thermal correction to Enthalpy 0.416714 Eh
Thermal correction to Gibbs Free Energy 0.326400 Eh
Sum of electronic and zero-point Energies -1253.493060 Eh
Sum of electronic and thermal Energies -1253.465722 Eh
Sum of electronic and thermal Enthalpies -1253.464778 Eh
Sum of electronic and thermal Free Energies -1253.555091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2377 0.9838 -1.9313 3.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3240 -137.6065 -150.2163 2.3618 9.4105 8.6631

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