GENERAL INFO

Title: 000243167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O
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: -454.407099824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3190 -0.1230 0.3077 0.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4145 -58.4457 -56.3975 18.0257 -7.4277 -2.7237

JOB |

Energies

Energy Value Units
SCF Done: -454.407059074 Eh
Zero-point correction 0.116667 Eh
Thermal correction to Energy 0.125215 Eh
Thermal correction to Enthalpy 0.126160 Eh
Thermal correction to Gibbs Free Energy 0.081305 Eh
Sum of electronic and zero-point Energies -454.290392 Eh
Sum of electronic and thermal Energies -454.281844 Eh
Sum of electronic and thermal Enthalpies -454.280899 Eh
Sum of electronic and thermal Free Energies -454.325754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3361 0.2036 0.2389 0.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9581 -49.3812 -58.7939 13.9960 -0.5150 -0.0565

Report data Creative Commons License
This HTML file Creative Commons License