GENERAL INFO

Title: 000159649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96438
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: -929.265401656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8144 -0.0354 0.5777 4.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5954 -105.9890 -107.7832 1.2805 -15.8495 0.5995

JOB |

Energies

Energy Value Units
SCF Done: -929.265395899 Eh
Zero-point correction 0.255919 Eh
Thermal correction to Energy 0.274644 Eh
Thermal correction to Enthalpy 0.275588 Eh
Thermal correction to Gibbs Free Energy 0.207880 Eh
Sum of electronic and zero-point Energies -929.009477 Eh
Sum of electronic and thermal Energies -928.990752 Eh
Sum of electronic and thermal Enthalpies -928.989808 Eh
Sum of electronic and thermal Free Energies -929.057516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8100 -0.1331 -0.5992 4.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9507 -105.9498 -107.6205 -1.6724 -15.8207 -0.3313

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