GENERAL INFO

Title: 000134005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68028
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: -929.298328158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6430 -0.0172 1.7455 3.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9681 -100.6722 -108.1877 -27.7318 -19.5433 1.1575

JOB |

Energies

Energy Value Units
SCF Done: -929.298333962 Eh
Zero-point correction 0.258677 Eh
Thermal correction to Energy 0.276357 Eh
Thermal correction to Enthalpy 0.277301 Eh
Thermal correction to Gibbs Free Energy 0.211998 Eh
Sum of electronic and zero-point Energies -929.039656 Eh
Sum of electronic and thermal Energies -929.021977 Eh
Sum of electronic and thermal Enthalpies -929.021033 Eh
Sum of electronic and thermal Free Energies -929.086336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6893 0.0908 1.6707 3.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9538 -102.9525 -109.4346 -28.0551 18.7542 0.5170

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