GENERAL INFO

Title: 000261814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClNO2S
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: -1448.25706097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0091 1.9469 0.4455 2.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9353 -122.7432 -98.6248 -1.1729 5.0276 2.7436

JOB |

Energies

Energy Value Units
SCF Done: -1448.25703037 Eh
Zero-point correction 0.154258 Eh
Thermal correction to Energy 0.169806 Eh
Thermal correction to Enthalpy 0.170750 Eh
Thermal correction to Gibbs Free Energy 0.109477 Eh
Sum of electronic and zero-point Energies -1448.102772 Eh
Sum of electronic and thermal Energies -1448.087224 Eh
Sum of electronic and thermal Enthalpies -1448.086280 Eh
Sum of electronic and thermal Free Energies -1448.147553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7704 -1.1037 -0.8099 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0110 -116.0246 -98.5304 -15.3924 -4.4035 0.7467

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