GENERAL INFO

Title: 000165016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1043.81995525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3806 -6.2558 0.0001 6.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3501 -90.7055 -89.5882 9.1811 -0.0218 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1043.81995973 Eh
Zero-point correction 0.180631 Eh
Thermal correction to Energy 0.192970 Eh
Thermal correction to Enthalpy 0.193914 Eh
Thermal correction to Gibbs Free Energy 0.140783 Eh
Sum of electronic and zero-point Energies -1043.639329 Eh
Sum of electronic and thermal Energies -1043.626990 Eh
Sum of electronic and thermal Enthalpies -1043.626045 Eh
Sum of electronic and thermal Free Energies -1043.679177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5600 -6.2134 0.0043 6.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0683 -87.4150 -89.5883 -9.6976 -0.0061 0.0003

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