GENERAL INFO

Title: 000254186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O2
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: -754.326209709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4515 -0.2318 -1.4714 13.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8459 -81.6920 -88.8312 -2.5558 6.9505 -0.1252

JOB |

Energies

Energy Value Units
SCF Done: -754.326215005 Eh
Zero-point correction 0.173166 Eh
Thermal correction to Energy 0.185579 Eh
Thermal correction to Enthalpy 0.186523 Eh
Thermal correction to Gibbs Free Energy 0.132905 Eh
Sum of electronic and zero-point Energies -754.153049 Eh
Sum of electronic and thermal Energies -754.140636 Eh
Sum of electronic and thermal Enthalpies -754.139692 Eh
Sum of electronic and thermal Free Energies -754.193310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2692 -0.0654 -2.6623 13.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6092 -81.8820 -90.8760 -0.2109 11.4162 -0.8146

Report data Creative Commons License
This HTML file Creative Commons License