GENERAL INFO

Title: 000283466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178508
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: -951.286543609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2712 1.7861 -0.3868 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7379 -106.4185 -112.9402 18.4003 -6.4855 2.4863

JOB |

Energies

Energy Value Units
SCF Done: -951.286544630 Eh
Zero-point correction 0.274522 Eh
Thermal correction to Energy 0.292875 Eh
Thermal correction to Enthalpy 0.293819 Eh
Thermal correction to Gibbs Free Energy 0.226371 Eh
Sum of electronic and zero-point Energies -951.012023 Eh
Sum of electronic and thermal Energies -950.993670 Eh
Sum of electronic and thermal Enthalpies -950.992725 Eh
Sum of electronic and thermal Free Energies -951.060174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1337 -2.0404 -0.2384 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4419 -111.1729 -110.8331 -20.0542 -0.6561 3.4424

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