GENERAL INFO

Title: 000210529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1120.53901759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5596 2.7355 0.8242 3.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6468 -134.4288 -140.0154 -5.8763 1.1176 -3.5638

JOB |

Energies

Energy Value Units
SCF Done: -1120.53908855 Eh
Zero-point correction 0.292793 Eh
Thermal correction to Energy 0.313714 Eh
Thermal correction to Enthalpy 0.314658 Eh
Thermal correction to Gibbs Free Energy 0.239990 Eh
Sum of electronic and zero-point Energies -1120.246295 Eh
Sum of electronic and thermal Energies -1120.225374 Eh
Sum of electronic and thermal Enthalpies -1120.224430 Eh
Sum of electronic and thermal Free Energies -1120.299098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6402 -0.6253 1.0378 3.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4697 -128.6789 -141.0479 8.6178 4.0133 -0.5865

Report data Creative Commons License
This HTML file Creative Commons License