GENERAL INFO

Title: 000230940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N7
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: -884.020632626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9239 -9.2618 1.4729 9.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1764 -110.8875 -118.1834 24.5198 -2.9654 10.1430

JOB |

Energies

Energy Value Units
SCF Done: -884.020637133 Eh
Zero-point correction 0.229445 Eh
Thermal correction to Energy 0.246209 Eh
Thermal correction to Enthalpy 0.247154 Eh
Thermal correction to Gibbs Free Energy 0.183124 Eh
Sum of electronic and zero-point Energies -883.791192 Eh
Sum of electronic and thermal Energies -883.774428 Eh
Sum of electronic and thermal Enthalpies -883.773484 Eh
Sum of electronic and thermal Free Energies -883.837513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5788 -8.9710 -1.2934 9.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9552 -120.3148 -117.9838 -20.8616 -0.1409 -11.2389

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