GENERAL INFO

Title: 000228831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7N3O3
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: -926.449300027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1783 1.1553 -0.0016 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6993 -111.6161 -114.4320 23.9129 0.0132 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -926.449302979 Eh
Zero-point correction 0.184023 Eh
Thermal correction to Energy 0.198219 Eh
Thermal correction to Enthalpy 0.199163 Eh
Thermal correction to Gibbs Free Energy 0.142700 Eh
Sum of electronic and zero-point Energies -926.265280 Eh
Sum of electronic and thermal Energies -926.251084 Eh
Sum of electronic and thermal Enthalpies -926.250140 Eh
Sum of electronic and thermal Free Energies -926.306603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1855 -1.1356 -0.0014 3.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1617 -111.8657 -114.4320 24.2520 -0.0045 -0.0041

Report data Creative Commons License
This HTML file Creative Commons License