GENERAL INFO

Title: 000253901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O5
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: -913.274553418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1962 3.7878 4.9351 6.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5309 -105.5428 -100.0561 -2.7839 -2.0092 1.4792

JOB |

Energies

Energy Value Units
SCF Done: -913.274582616 Eh
Zero-point correction 0.263660 Eh
Thermal correction to Energy 0.283877 Eh
Thermal correction to Enthalpy 0.284821 Eh
Thermal correction to Gibbs Free Energy 0.213001 Eh
Sum of electronic and zero-point Energies -913.010923 Eh
Sum of electronic and thermal Energies -912.990706 Eh
Sum of electronic and thermal Enthalpies -912.989762 Eh
Sum of electronic and thermal Free Energies -913.061582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 -2.6161 -5.7666 6.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3823 -106.4347 -103.6957 2.3761 3.8008 -1.3977

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