GENERAL INFO

Title: 000040186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 3 O 3
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: -1003.76125306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6457 -0.0556 3.6695 3.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8256 -142.0390 -118.9404 -1.1711 -3.3842 5.6416

JOB |

Energies

Energy Value Units
SCF Done: -1003.76122388 Eh
Zero-point correction 0.213608 Eh
Thermal correction to Energy 0.229882 Eh
Thermal correction to Enthalpy 0.230826 Eh
Thermal correction to Gibbs Free Energy 0.167184 Eh
Sum of electronic and zero-point Energies -1003.547616 Eh
Sum of electronic and thermal Energies -1003.531342 Eh
Sum of electronic and thermal Enthalpies -1003.530398 Eh
Sum of electronic and thermal Free Energies -1003.594039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6631 -0.1390 3.6641 3.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8445 -141.3040 -119.4437 -0.8785 2.8656 -6.9943

Report data Creative Commons License
This HTML file Creative Commons License