GENERAL INFO

Title: 000178895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 3 O 6
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: -1268.37277616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5911 0.8755 -2.2734 2.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1107 -127.8260 -139.3790 -8.9716 -14.2566 9.5602

JOB |

Energies

Energy Value Units
SCF Done: -1268.37277757 Eh
Zero-point correction 0.255569 Eh
Thermal correction to Energy 0.277536 Eh
Thermal correction to Enthalpy 0.278480 Eh
Thermal correction to Gibbs Free Energy 0.201452 Eh
Sum of electronic and zero-point Energies -1268.117208 Eh
Sum of electronic and thermal Energies -1268.095241 Eh
Sum of electronic and thermal Enthalpies -1268.094297 Eh
Sum of electronic and thermal Free Energies -1268.171326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8499 -0.0768 2.3572 2.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4685 -120.0924 -147.1397 2.9588 -13.3835 -5.2000

Report data Creative Commons License
This HTML file Creative Commons License