GENERAL INFO

Title: 000196626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.987621054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7195 -4.1849 0.4008 9.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.3354 -62.3131 -66.2616 5.6800 -3.1611 -0.8915

JOB |

Energies

Energy Value Units
SCF Done: -599.987617213 Eh
Zero-point correction 0.113256 Eh
Thermal correction to Energy 0.123943 Eh
Thermal correction to Enthalpy 0.124887 Eh
Thermal correction to Gibbs Free Energy 0.075384 Eh
Sum of electronic and zero-point Energies -599.874361 Eh
Sum of electronic and thermal Energies -599.863674 Eh
Sum of electronic and thermal Enthalpies -599.862730 Eh
Sum of electronic and thermal Free Energies -599.912233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7486 -0.8086 -0.0009 9.7821

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.8982 -55.0680 -66.5311 -19.6884 0.0053 0.0068

Report data Creative Commons License
This HTML file Creative Commons License