GENERAL INFO

Title: 000126633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 5 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: -1194.38905839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4550 1.3789 5.8813 11.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8595 -124.6455 -137.4881 -2.3859 -4.9090 4.7324

JOB |

Energies

Energy Value Units
SCF Done: -1194.38902846 Eh
Zero-point correction 0.354991 Eh
Thermal correction to Energy 0.381073 Eh
Thermal correction to Enthalpy 0.382017 Eh
Thermal correction to Gibbs Free Energy 0.293563 Eh
Sum of electronic and zero-point Energies -1194.034037 Eh
Sum of electronic and thermal Energies -1194.007956 Eh
Sum of electronic and thermal Enthalpies -1194.007012 Eh
Sum of electronic and thermal Free Energies -1194.095465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9580 4.6716 4.8807 11.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0520 -125.4778 -139.6347 10.3467 -5.5333 2.9898

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