GENERAL INFO

Title: 000150798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1006.28382207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5906 -4.6046 0.7700 5.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5245 -140.0790 -118.9219 -6.1223 -8.5213 1.1544

JOB |

Energies

Energy Value Units
SCF Done: -1006.28389305 Eh
Zero-point correction 0.278213 Eh
Thermal correction to Energy 0.295848 Eh
Thermal correction to Enthalpy 0.296792 Eh
Thermal correction to Gibbs Free Energy 0.231099 Eh
Sum of electronic and zero-point Energies -1006.005680 Eh
Sum of electronic and thermal Energies -1005.988046 Eh
Sum of electronic and thermal Enthalpies -1005.987101 Eh
Sum of electronic and thermal Free Energies -1006.052794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8504 -4.5121 -0.1430 5.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1732 -140.3965 -118.9708 4.1326 -9.0289 2.3895

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