GENERAL INFO

Title: 000005546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 7
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: -846.097348397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3884 1.3486 -0.7025 2.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2085 -98.5904 -110.2686 -8.9099 2.0645 -6.0187

JOB |

Energies

Energy Value Units
SCF Done: -846.097345011 Eh
Zero-point correction 0.227388 Eh
Thermal correction to Energy 0.242667 Eh
Thermal correction to Enthalpy 0.243611 Eh
Thermal correction to Gibbs Free Energy 0.185131 Eh
Sum of electronic and zero-point Energies -845.869957 Eh
Sum of electronic and thermal Energies -845.854678 Eh
Sum of electronic and thermal Enthalpies -845.853734 Eh
Sum of electronic and thermal Free Energies -845.912214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3673 1.5279 -0.2818 2.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7904 -96.3884 -112.6766 -8.9227 -1.1708 -1.2691

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