GENERAL INFO

Title: 000263711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167486
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: -951.341944151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8636 -2.0904 2.5052 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1634 -136.2352 -102.3347 0.8384 -10.7825 0.5362

JOB |

Energies

Energy Value Units
SCF Done: -951.341892473 Eh
Zero-point correction 0.270673 Eh
Thermal correction to Energy 0.291920 Eh
Thermal correction to Enthalpy 0.292864 Eh
Thermal correction to Gibbs Free Energy 0.220166 Eh
Sum of electronic and zero-point Energies -951.071219 Eh
Sum of electronic and thermal Energies -951.049973 Eh
Sum of electronic and thermal Enthalpies -951.049029 Eh
Sum of electronic and thermal Free Energies -951.121727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9651 2.5438 -1.9459 3.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1818 -135.0780 -104.7830 -3.3195 9.7028 -5.6882

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