GENERAL INFO

Title: 000077692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 O 3
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: -834.340144216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3174 1.2208 -0.0132 6.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7661 -91.8871 -105.3534 0.1719 0.1885 0.4690

JOB |

Energies

Energy Value Units
SCF Done: -834.340135361 Eh
Zero-point correction 0.184324 Eh
Thermal correction to Energy 0.197590 Eh
Thermal correction to Enthalpy 0.198534 Eh
Thermal correction to Gibbs Free Energy 0.144168 Eh
Sum of electronic and zero-point Energies -834.155812 Eh
Sum of electronic and thermal Energies -834.142545 Eh
Sum of electronic and thermal Enthalpies -834.141601 Eh
Sum of electronic and thermal Free Energies -834.195967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3055 -1.2806 0.0035 6.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0234 -91.9907 -105.3668 -0.1902 0.0175 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License