GENERAL INFO

Title: 000006258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 O 1 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: -1256.56877909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6107 -2.4372 0.0001 2.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7236 -72.1220 -79.9893 11.3095 -0.0007 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1256.56877861 Eh
Zero-point correction 0.094816 Eh
Thermal correction to Energy 0.103886 Eh
Thermal correction to Enthalpy 0.104830 Eh
Thermal correction to Gibbs Free Energy 0.059859 Eh
Sum of electronic and zero-point Energies -1256.473963 Eh
Sum of electronic and thermal Energies -1256.464893 Eh
Sum of electronic and thermal Enthalpies -1256.463949 Eh
Sum of electronic and thermal Free Energies -1256.508920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4824 -2.4658 -0.0001 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7320 -74.4865 -79.9897 -12.3560 -0.0008 0.0007

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