GENERAL INFO

Title: 000153210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2 O 1 S 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: -1389.15731047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9389 -3.9806 0.7418 5.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4257 -101.0318 -97.6667 5.6060 0.6905 1.6176

JOB |

Energies

Energy Value Units
SCF Done: -1389.15731193 Eh
Zero-point correction 0.144365 Eh
Thermal correction to Energy 0.156873 Eh
Thermal correction to Enthalpy 0.157817 Eh
Thermal correction to Gibbs Free Energy 0.103051 Eh
Sum of electronic and zero-point Energies -1389.012947 Eh
Sum of electronic and thermal Energies -1389.000439 Eh
Sum of electronic and thermal Enthalpies -1388.999495 Eh
Sum of electronic and thermal Free Energies -1389.054261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6790 4.7131 0.0082 5.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3981 -103.4080 -97.4435 1.7650 -0.0284 -0.0444

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