GENERAL INFO

Title: 000100749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 5
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: -1194.78078519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0329 8.4321 -0.0010 8.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2114 -115.7970 -113.1089 -21.5993 0.0054 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1194.78077432 Eh
Zero-point correction 0.182088 Eh
Thermal correction to Energy 0.196263 Eh
Thermal correction to Enthalpy 0.197207 Eh
Thermal correction to Gibbs Free Energy 0.140906 Eh
Sum of electronic and zero-point Energies -1194.598686 Eh
Sum of electronic and thermal Energies -1194.584512 Eh
Sum of electronic and thermal Enthalpies -1194.583568 Eh
Sum of electronic and thermal Free Energies -1194.639868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1653 8.4148 0.0010 8.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6984 -121.2004 -113.1090 20.3011 0.0049 0.0028

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