GENERAL INFO

Title: 000184816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 4
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: -931.291468164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3164 -5.9994 1.1342 6.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3610 -104.6261 -118.8655 6.3749 0.3020 -2.4508

JOB |

Energies

Energy Value Units
SCF Done: -931.291455796 Eh
Zero-point correction 0.282960 Eh
Thermal correction to Energy 0.303230 Eh
Thermal correction to Enthalpy 0.304174 Eh
Thermal correction to Gibbs Free Energy 0.234907 Eh
Sum of electronic and zero-point Energies -931.008496 Eh
Sum of electronic and thermal Energies -930.988226 Eh
Sum of electronic and thermal Enthalpies -930.987281 Eh
Sum of electronic and thermal Free Energies -931.056549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4663 -6.0217 0.0058 6.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1316 -104.7183 -119.3203 -6.5336 1.5554 -0.1276

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