GENERAL INFO

Title: 000278073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4O3
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: -981.728166151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9313 -0.0010 1.2044 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3352 -161.7873 -117.7356 0.0556 -1.2129 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -981.728149471 Eh
Zero-point correction 0.197873 Eh
Thermal correction to Energy 0.215141 Eh
Thermal correction to Enthalpy 0.216085 Eh
Thermal correction to Gibbs Free Energy 0.152250 Eh
Sum of electronic and zero-point Energies -981.530277 Eh
Sum of electronic and thermal Energies -981.513009 Eh
Sum of electronic and thermal Enthalpies -981.512065 Eh
Sum of electronic and thermal Free Energies -981.575900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9050 0.0002 -1.2454 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2604 -161.7875 -117.6896 -0.0027 -1.6363 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License