GENERAL INFO

Title: 000006303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 3
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: -887.191280719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6456 0.6433 0.0361 1.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7771 -116.1906 -105.4102 -15.5992 2.2313 1.2650

JOB |

Energies

Energy Value Units
SCF Done: -887.191218701 Eh
Zero-point correction 0.240568 Eh
Thermal correction to Energy 0.255912 Eh
Thermal correction to Enthalpy 0.256856 Eh
Thermal correction to Gibbs Free Energy 0.197409 Eh
Sum of electronic and zero-point Energies -886.950650 Eh
Sum of electronic and thermal Energies -886.935307 Eh
Sum of electronic and thermal Enthalpies -886.934363 Eh
Sum of electronic and thermal Free Energies -886.993810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6564 -0.6155 -0.0252 1.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5371 -116.4870 -105.8686 14.9829 -3.1518 2.6231

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