GENERAL INFO

Title: 000169966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 3 O 7
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: -1003.40429901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7319 -3.7084 1.3820 5.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4502 -115.3580 -119.0717 12.0436 -0.9838 -9.8974

JOB |

Energies

Energy Value Units
SCF Done: -1003.40430868 Eh
Zero-point correction 0.250371 Eh
Thermal correction to Energy 0.270761 Eh
Thermal correction to Enthalpy 0.271705 Eh
Thermal correction to Gibbs Free Energy 0.199082 Eh
Sum of electronic and zero-point Energies -1003.153937 Eh
Sum of electronic and thermal Energies -1003.133547 Eh
Sum of electronic and thermal Enthalpies -1003.132603 Eh
Sum of electronic and thermal Free Energies -1003.205227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7687 -3.4646 1.8400 5.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3412 -118.6908 -115.8421 11.7566 -1.5959 -9.6851

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