GENERAL INFO

Title: 000039497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 O 2 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: -1331.53306813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2708 -0.0076 -0.4143 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5874 -77.0660 -88.7089 -0.0121 0.6032 0.0637

JOB |

Energies

Energy Value Units
SCF Done: -1331.53308394 Eh
Zero-point correction 0.094823 Eh
Thermal correction to Energy 0.106517 Eh
Thermal correction to Enthalpy 0.107461 Eh
Thermal correction to Gibbs Free Energy 0.055403 Eh
Sum of electronic and zero-point Energies -1331.438261 Eh
Sum of electronic and thermal Energies -1331.426567 Eh
Sum of electronic and thermal Enthalpies -1331.425623 Eh
Sum of electronic and thermal Free Energies -1331.477681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2953 0.0145 -0.2437 2.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2956 -77.0756 -88.9002 0.1356 -3.3346 0.3425

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