GENERAL INFO

Title: 000278809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7N3O2
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: -851.301497228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2725 1.6548 -0.0001 4.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9022 -119.5399 -109.4090 10.0460 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -851.301496395 Eh
Zero-point correction 0.180115 Eh
Thermal correction to Energy 0.193472 Eh
Thermal correction to Enthalpy 0.194416 Eh
Thermal correction to Gibbs Free Energy 0.139697 Eh
Sum of electronic and zero-point Energies -851.121381 Eh
Sum of electronic and thermal Energies -851.108024 Eh
Sum of electronic and thermal Enthalpies -851.107080 Eh
Sum of electronic and thermal Free Energies -851.161799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2777 -1.6413 0.0001 4.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7059 -119.6096 -109.4090 -9.9407 0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License