GENERAL INFO

Title: 000284447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClO2S
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: -1546.27440236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4887 -5.9372 -0.4374 8.0974

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3100 -110.4913 -129.1253 -17.3887 -1.4894 -1.3558

JOB |

Energies

Energy Value Units
SCF Done: -1546.27428245 Eh
Zero-point correction 0.188744 Eh
Thermal correction to Energy 0.203971 Eh
Thermal correction to Enthalpy 0.204915 Eh
Thermal correction to Gibbs Free Energy 0.145222 Eh
Sum of electronic and zero-point Energies -1546.085539 Eh
Sum of electronic and thermal Energies -1546.070311 Eh
Sum of electronic and thermal Enthalpies -1546.069367 Eh
Sum of electronic and thermal Free Energies -1546.129061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2987 5.0808 0.2945 8.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4539 -103.5833 -128.7159 -12.1515 0.0227 2.4079

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