GENERAL INFO

Title: 000293146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO3S
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: -1486.41266653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6908 -4.2382 -0.0037 10.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8057 -102.6039 -108.3233 11.7915 2.7207 -1.7592

JOB |

Energies

Energy Value Units
SCF Done: -1486.41266123 Eh
Zero-point correction 0.177868 Eh
Thermal correction to Energy 0.193762 Eh
Thermal correction to Enthalpy 0.194706 Eh
Thermal correction to Gibbs Free Energy 0.132528 Eh
Sum of electronic and zero-point Energies -1486.234793 Eh
Sum of electronic and thermal Energies -1486.218899 Eh
Sum of electronic and thermal Enthalpies -1486.217955 Eh
Sum of electronic and thermal Free Energies -1486.280133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6603 -4.3049 0.1405 10.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1523 -102.8544 -108.1150 -13.7116 0.6394 2.2678

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