GENERAL INFO

Title: 000244833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O5
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: -951.324805740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2398 3.7123 -1.4183 8.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6614 -113.8040 -115.6594 9.6220 -7.5023 -1.2649

JOB |

Energies

Energy Value Units
SCF Done: -951.324801999 Eh
Zero-point correction 0.276467 Eh
Thermal correction to Energy 0.294028 Eh
Thermal correction to Enthalpy 0.294972 Eh
Thermal correction to Gibbs Free Energy 0.231081 Eh
Sum of electronic and zero-point Energies -951.048335 Eh
Sum of electronic and thermal Energies -951.030774 Eh
Sum of electronic and thermal Enthalpies -951.029830 Eh
Sum of electronic and thermal Free Energies -951.093721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5799 4.2421 2.6301 8.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3579 -115.3028 -115.6981 11.3809 0.4989 -0.3028

Report data Creative Commons License
This HTML file Creative Commons License