GENERAL INFO

Title: 000006935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 1 O 3 S 1
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: -1409.09561880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7458 -1.8926 1.0291 2.7729

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8854 -79.6507 -95.0308 4.9612 -7.7730 3.1957

JOB |

Energies

Energy Value Units
SCF Done: -1409.09562582 Eh
Zero-point correction 0.143085 Eh
Thermal correction to Energy 0.157169 Eh
Thermal correction to Enthalpy 0.158113 Eh
Thermal correction to Gibbs Free Energy 0.102241 Eh
Sum of electronic and zero-point Energies -1408.952540 Eh
Sum of electronic and thermal Energies -1408.938457 Eh
Sum of electronic and thermal Enthalpies -1408.937513 Eh
Sum of electronic and thermal Free Energies -1408.993385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8400 1.7105 1.1734 2.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4103 -78.8168 -95.8084 3.4273 8.4140 -1.9276

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