GENERAL INFO

Title: 000239723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O5
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: -1024.87322280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2536 4.1809 0.4925 9.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7140 -141.1019 -114.0147 -10.5203 -1.8848 3.4760

JOB |

Energies

Energy Value Units
SCF Done: -1024.87309539 Eh
Zero-point correction 0.237694 Eh
Thermal correction to Energy 0.255993 Eh
Thermal correction to Enthalpy 0.256937 Eh
Thermal correction to Gibbs Free Energy 0.189569 Eh
Sum of electronic and zero-point Energies -1024.635401 Eh
Sum of electronic and thermal Energies -1024.617103 Eh
Sum of electronic and thermal Enthalpies -1024.616159 Eh
Sum of electronic and thermal Free Energies -1024.683526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6316 -3.3095 -0.6366 9.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5323 -142.0071 -115.3327 -10.7724 2.5679 -5.1942

Report data Creative Commons License
This HTML file Creative Commons License