GENERAL INFO

Title: 000126323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -1077.88461104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2931 -2.7568 -4.1339 4.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8247 -118.3101 -133.6669 7.5913 -4.9275 -6.2438

JOB |

Energies

Energy Value Units
SCF Done: -1077.88459142 Eh
Zero-point correction 0.295511 Eh
Thermal correction to Energy 0.316813 Eh
Thermal correction to Enthalpy 0.317757 Eh
Thermal correction to Gibbs Free Energy 0.243431 Eh
Sum of electronic and zero-point Energies -1077.589081 Eh
Sum of electronic and thermal Energies -1077.567779 Eh
Sum of electronic and thermal Enthalpies -1077.566835 Eh
Sum of electronic and thermal Free Energies -1077.641161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0768 -3.9653 3.0081 4.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5876 -133.2733 -117.8666 -5.4182 -8.5132 8.1947

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