GENERAL INFO

Title: 000149098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 O 5
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: -1023.79077517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9726 -4.4965 -2.4002 7.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0552 -123.6965 -123.0144 -2.4499 -4.5580 -7.3513

JOB |

Energies

Energy Value Units
SCF Done: -1023.79082224 Eh
Zero-point correction 0.301613 Eh
Thermal correction to Energy 0.321735 Eh
Thermal correction to Enthalpy 0.322680 Eh
Thermal correction to Gibbs Free Energy 0.252556 Eh
Sum of electronic and zero-point Energies -1023.489209 Eh
Sum of electronic and thermal Energies -1023.469087 Eh
Sum of electronic and thermal Enthalpies -1023.468143 Eh
Sum of electronic and thermal Free Energies -1023.538266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1061 4.8318 1.1353 7.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5058 -129.2192 -116.7960 -4.2899 -1.8708 -1.3686

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