GENERAL INFO

Title: 000147478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -806.728020535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1167 -3.7233 0.0420 3.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4026 -97.7160 -103.9911 20.8833 -0.1905 0.1080

JOB |

Energies

Energy Value Units
SCF Done: -806.728040035 Eh
Zero-point correction 0.194035 Eh
Thermal correction to Energy 0.209196 Eh
Thermal correction to Enthalpy 0.210140 Eh
Thermal correction to Gibbs Free Energy 0.150936 Eh
Sum of electronic and zero-point Energies -806.534005 Eh
Sum of electronic and thermal Energies -806.518844 Eh
Sum of electronic and thermal Enthalpies -806.517900 Eh
Sum of electronic and thermal Free Energies -806.577104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3499 -3.6453 -0.0019 3.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8914 -100.2417 -103.9876 -20.3237 -0.0092 0.0066

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