GENERAL INFO

Title: 000248557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4O4
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: -1056.69516444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2159 7.7928 1.6428 9.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7825 -127.3296 -125.2418 0.7320 -1.3342 5.2904

JOB |

Energies

Energy Value Units
SCF Done: -1056.69517601 Eh
Zero-point correction 0.202212 Eh
Thermal correction to Energy 0.218944 Eh
Thermal correction to Enthalpy 0.219889 Eh
Thermal correction to Gibbs Free Energy 0.157778 Eh
Sum of electronic and zero-point Energies -1056.492964 Eh
Sum of electronic and thermal Energies -1056.476232 Eh
Sum of electronic and thermal Enthalpies -1056.475287 Eh
Sum of electronic and thermal Free Energies -1056.537398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3233 7.7453 1.5179 9.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7960 -127.5062 -125.4258 -0.1161 -1.5687 5.1871

Report data Creative Commons License
This HTML file Creative Commons License