GENERAL INFO

Title: 000225682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134428
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: -951.221989720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2960 -3.6568 -3.7144 5.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8772 -130.1423 -114.5632 -19.4655 5.3260 -4.4481

JOB |

Energies

Energy Value Units
SCF Done: -951.221993486 Eh
Zero-point correction 0.271298 Eh
Thermal correction to Energy 0.291514 Eh
Thermal correction to Enthalpy 0.292458 Eh
Thermal correction to Gibbs Free Energy 0.219929 Eh
Sum of electronic and zero-point Energies -950.950695 Eh
Sum of electronic and thermal Energies -950.930479 Eh
Sum of electronic and thermal Enthalpies -950.929535 Eh
Sum of electronic and thermal Free Energies -951.002065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2729 -4.7050 2.2567 5.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3552 -130.0632 -111.4894 18.3122 11.7144 -1.4852

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