GENERAL INFO

Title: 000287078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185101
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: -1486.48125029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5593 -2.6072 -1.1646 2.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1362 -103.3097 -102.3083 1.3647 3.2302 11.8982

JOB |

Energies

Energy Value Units
SCF Done: -1486.48132369 Eh
Zero-point correction 0.177547 Eh
Thermal correction to Energy 0.193469 Eh
Thermal correction to Enthalpy 0.194413 Eh
Thermal correction to Gibbs Free Energy 0.131935 Eh
Sum of electronic and zero-point Energies -1486.303776 Eh
Sum of electronic and thermal Energies -1486.287855 Eh
Sum of electronic and thermal Enthalpies -1486.286911 Eh
Sum of electronic and thermal Free Energies -1486.349389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6754 0.1416 -2.8266 2.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9632 -112.1702 -93.9689 -1.0796 -4.9194 7.8181

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