GENERAL INFO

Title: 000126521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -1100.21249353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4404 1.9897 0.8471 7.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4403 -120.3643 -123.6993 -5.3288 7.7440 0.3200

JOB |

Energies

Energy Value Units
SCF Done: -1100.21245908 Eh
Zero-point correction 0.327385 Eh
Thermal correction to Energy 0.350452 Eh
Thermal correction to Enthalpy 0.351396 Eh
Thermal correction to Gibbs Free Energy 0.272396 Eh
Sum of electronic and zero-point Energies -1099.885074 Eh
Sum of electronic and thermal Energies -1099.862007 Eh
Sum of electronic and thermal Enthalpies -1099.861063 Eh
Sum of electronic and thermal Free Energies -1099.940063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9280 -3.1587 -1.4337 7.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2491 -121.7898 -122.8867 5.2093 -6.9238 2.2277

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