GENERAL INFO

Title: 000284093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7ClN2OS
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: -1427.19712298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1370 3.8467 -0.0005 7.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0386 -107.1916 -94.6232 -0.0016 -0.0202 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -1427.19709115 Eh
Zero-point correction 0.148541 Eh
Thermal correction to Energy 0.161348 Eh
Thermal correction to Enthalpy 0.162292 Eh
Thermal correction to Gibbs Free Energy 0.107883 Eh
Sum of electronic and zero-point Energies -1427.048550 Eh
Sum of electronic and thermal Energies -1427.035744 Eh
Sum of electronic and thermal Enthalpies -1427.034799 Eh
Sum of electronic and thermal Free Energies -1427.089208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3871 -3.4157 0.0080 7.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6879 -107.3043 -94.6238 2.1914 0.0167 0.0397

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