GENERAL INFO

Title: 000255021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O3
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: -984.032095826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5998 -0.6190 -1.0436 2.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0308 -126.6405 -130.7056 0.8352 2.9693 -4.5798

JOB |

Energies

Energy Value Units
SCF Done: -984.032095695 Eh
Zero-point correction 0.241145 Eh
Thermal correction to Energy 0.258782 Eh
Thermal correction to Enthalpy 0.259726 Eh
Thermal correction to Gibbs Free Energy 0.192925 Eh
Sum of electronic and zero-point Energies -983.790951 Eh
Sum of electronic and thermal Energies -983.773313 Eh
Sum of electronic and thermal Enthalpies -983.772369 Eh
Sum of electronic and thermal Free Energies -983.839171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5887 -1.2283 0.0073 2.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6667 -133.4022 -123.6827 -3.7041 -0.0288 -0.0076

Report data Creative Commons License
This HTML file Creative Commons License