GENERAL INFO

Title: 000128668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 5 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1230.75516672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3160 1.7343 -2.1869 3.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6942 -64.4286 -129.2761 -13.0425 14.0506 -14.1508

JOB |

Energies

Energy Value Units
SCF Done: -1230.75519336 Eh
Zero-point correction 0.348578 Eh
Thermal correction to Energy 0.371667 Eh
Thermal correction to Enthalpy 0.372611 Eh
Thermal correction to Gibbs Free Energy 0.296398 Eh
Sum of electronic and zero-point Energies -1230.406615 Eh
Sum of electronic and thermal Energies -1230.383526 Eh
Sum of electronic and thermal Enthalpies -1230.382582 Eh
Sum of electronic and thermal Free Energies -1230.458796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8565 1.5626 -1.8231 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9243 -87.2963 -133.0157 -33.3831 11.9891 1.6665

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