GENERAL INFO

Title: 000176153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -638.919260524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2161 -0.6428 0.7041 1.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7598 -63.4436 -84.7646 -1.8619 0.3069 -7.2304

JOB |

Energies

Energy Value Units
SCF Done: -638.919274070 Eh
Zero-point correction 0.131214 Eh
Thermal correction to Energy 0.140848 Eh
Thermal correction to Enthalpy 0.141792 Eh
Thermal correction to Gibbs Free Energy 0.095055 Eh
Sum of electronic and zero-point Energies -638.788060 Eh
Sum of electronic and thermal Energies -638.778426 Eh
Sum of electronic and thermal Enthalpies -638.777482 Eh
Sum of electronic and thermal Free Energies -638.824219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2102 -0.7089 -0.6487 1.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8493 -62.6048 -85.5820 1.9381 -0.2264 5.8152

Report data Creative Commons License
This HTML file Creative Commons License