GENERAL INFO

Title: 000235106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O2
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: -545.679906886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9578 3.9656 -0.0005 6.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5579 -57.5592 -62.0937 5.2143 0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -545.679889417 Eh
Zero-point correction 0.110245 Eh
Thermal correction to Energy 0.120034 Eh
Thermal correction to Enthalpy 0.120978 Eh
Thermal correction to Gibbs Free Energy 0.074588 Eh
Sum of electronic and zero-point Energies -545.569645 Eh
Sum of electronic and thermal Energies -545.559856 Eh
Sum of electronic and thermal Enthalpies -545.558911 Eh
Sum of electronic and thermal Free Energies -545.605302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2713 -3.5384 0.0005 6.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7164 -58.6669 -62.0934 -7.2832 -0.0008 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License