GENERAL INFO

Title: 000075141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1155.40838459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1411 -3.2745 3.4811 4.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2457 -141.8710 -133.3835 -19.0739 -2.6395 -9.2027

JOB |

Energies

Energy Value Units
SCF Done: -1155.40833361 Eh
Zero-point correction 0.340769 Eh
Thermal correction to Energy 0.365780 Eh
Thermal correction to Enthalpy 0.366724 Eh
Thermal correction to Gibbs Free Energy 0.283271 Eh
Sum of electronic and zero-point Energies -1155.067564 Eh
Sum of electronic and thermal Energies -1155.042554 Eh
Sum of electronic and thermal Enthalpies -1155.041610 Eh
Sum of electronic and thermal Free Energies -1155.125063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1376 -2.3697 3.5607 4.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3956 -112.0853 -133.3214 -11.9086 -7.2544 -3.8427

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