GENERAL INFO

Title: 000127544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 O 4
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: -948.529979528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5244 4.1565 -5.6817 15.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2114 -118.4717 -107.4359 12.1216 10.7417 2.4079

JOB |

Energies

Energy Value Units
SCF Done: -948.529888649 Eh
Zero-point correction 0.298730 Eh
Thermal correction to Energy 0.316323 Eh
Thermal correction to Enthalpy 0.317267 Eh
Thermal correction to Gibbs Free Energy 0.250717 Eh
Sum of electronic and zero-point Energies -948.231159 Eh
Sum of electronic and thermal Energies -948.213566 Eh
Sum of electronic and thermal Enthalpies -948.212622 Eh
Sum of electronic and thermal Free Energies -948.279172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4740 6.6065 2.6955 15.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6219 -109.3891 -115.5309 -7.2925 13.0565 -5.4416

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