GENERAL INFO

Title: 000150971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -929.278548105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9054 -4.9764 -3.2016 6.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4360 -91.7956 -107.7032 -15.7832 2.5737 8.8877

JOB |

Energies

Energy Value Units
SCF Done: -929.278532058 Eh
Zero-point correction 0.257906 Eh
Thermal correction to Energy 0.275500 Eh
Thermal correction to Enthalpy 0.276444 Eh
Thermal correction to Gibbs Free Energy 0.211973 Eh
Sum of electronic and zero-point Energies -929.020626 Eh
Sum of electronic and thermal Energies -929.003032 Eh
Sum of electronic and thermal Enthalpies -929.002088 Eh
Sum of electronic and thermal Free Energies -929.066559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0509 3.9469 -3.3859 6.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0773 -100.6969 -106.7433 -17.5898 -0.0469 -7.4894

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