GENERAL INFO

Title: 000299309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2O3S
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: -1655.98709024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1559 -0.0285 -0.1995 2.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3774 -126.0506 -123.9283 -7.0782 -4.8201 -7.3765

JOB |

Energies

Energy Value Units
SCF Done: -1655.98706897 Eh
Zero-point correction 0.212886 Eh
Thermal correction to Energy 0.231035 Eh
Thermal correction to Enthalpy 0.231980 Eh
Thermal correction to Gibbs Free Energy 0.163937 Eh
Sum of electronic and zero-point Energies -1655.774183 Eh
Sum of electronic and thermal Energies -1655.756034 Eh
Sum of electronic and thermal Enthalpies -1655.755089 Eh
Sum of electronic and thermal Free Energies -1655.823132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1333 -0.2033 -0.3114 2.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9628 -119.5600 -129.9253 -3.3549 8.3162 4.9447

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