GENERAL INFO

Title: 000101506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 5
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: -1195.55850778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5315 7.5052 -3.0808 8.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4663 -113.7114 -143.7244 8.9718 -1.6441 -15.9262

JOB |

Energies

Energy Value Units
SCF Done: -1195.55853209 Eh
Zero-point correction 0.295294 Eh
Thermal correction to Energy 0.317984 Eh
Thermal correction to Enthalpy 0.318928 Eh
Thermal correction to Gibbs Free Energy 0.239802 Eh
Sum of electronic and zero-point Energies -1195.263238 Eh
Sum of electronic and thermal Energies -1195.240548 Eh
Sum of electronic and thermal Enthalpies -1195.239604 Eh
Sum of electronic and thermal Free Energies -1195.318730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2205 -7.6206 -1.5505 8.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5671 -107.0688 -149.5583 1.4794 1.6019 6.6889

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