GENERAL INFO

Title: 000150646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 8
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: -1381.74452163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6081 1.8611 -2.2530 4.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5252 -168.8439 -153.6113 -11.7609 12.9005 -18.3503

JOB |

Energies

Energy Value Units
SCF Done: -1381.74450347 Eh
Zero-point correction 0.279223 Eh
Thermal correction to Energy 0.302961 Eh
Thermal correction to Enthalpy 0.303905 Eh
Thermal correction to Gibbs Free Energy 0.221240 Eh
Sum of electronic and zero-point Energies -1381.465281 Eh
Sum of electronic and thermal Energies -1381.441543 Eh
Sum of electronic and thermal Enthalpies -1381.440599 Eh
Sum of electronic and thermal Free Energies -1381.523264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1205 -1.8798 1.0206 4.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0748 -140.4405 -175.8588 9.2770 -1.0546 -13.6117

Report data Creative Commons License
This HTML file Creative Commons License