GENERAL INFO

Title: 000184275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1197.18598066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0460 -1.3388 -0.3021 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0979 -117.1138 -114.0235 -18.1821 -5.6436 -2.8164

JOB |

Energies

Energy Value Units
SCF Done: -1197.18599627 Eh
Zero-point correction 0.226211 Eh
Thermal correction to Energy 0.242342 Eh
Thermal correction to Enthalpy 0.243286 Eh
Thermal correction to Gibbs Free Energy 0.182656 Eh
Sum of electronic and zero-point Energies -1196.959786 Eh
Sum of electronic and thermal Energies -1196.943655 Eh
Sum of electronic and thermal Enthalpies -1196.942711 Eh
Sum of electronic and thermal Free Energies -1197.003340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8738 -1.9721 0.2202 6.1999

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3210 -115.1525 -112.5890 21.1202 -1.3929 0.1313

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