GENERAL INFO

Title: 000100487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 3 O 1
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: -1085.68375188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9546 2.9726 -0.4735 3.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1874 -96.1122 -97.7565 11.5295 1.1550 2.9060

JOB |

Energies

Energy Value Units
SCF Done: -1085.68378004 Eh
Zero-point correction 0.187695 Eh
Thermal correction to Energy 0.201167 Eh
Thermal correction to Enthalpy 0.202111 Eh
Thermal correction to Gibbs Free Energy 0.146297 Eh
Sum of electronic and zero-point Energies -1085.496085 Eh
Sum of electronic and thermal Energies -1085.482613 Eh
Sum of electronic and thermal Enthalpies -1085.481669 Eh
Sum of electronic and thermal Free Energies -1085.537483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2111 2.7917 0.4418 3.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9115 -93.0449 -97.9567 -11.2251 0.2765 -2.6027

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