GENERAL INFO

Title: 000041357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 3
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: -934.445860704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5048 -1.3624 1.6975 5.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9619 -78.1039 -74.1133 10.0488 4.3483 -0.1223

JOB |

Energies

Energy Value Units
SCF Done: -934.445841330 Eh
Zero-point correction 0.170010 Eh
Thermal correction to Energy 0.181090 Eh
Thermal correction to Enthalpy 0.182034 Eh
Thermal correction to Gibbs Free Energy 0.131241 Eh
Sum of electronic and zero-point Energies -934.275832 Eh
Sum of electronic and thermal Energies -934.264751 Eh
Sum of electronic and thermal Enthalpies -934.263807 Eh
Sum of electronic and thermal Free Energies -934.314601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6530 0.9331 -1.4898 5.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6847 -75.5590 -74.3608 -10.5493 -4.9774 -0.4237

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