GENERAL INFO

Title: 000080805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50382
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: -1409.08782228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0900 -2.2491 1.1568 4.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3495 -83.1638 -96.4197 15.5670 8.1551 1.1610

JOB |

Energies

Energy Value Units
SCF Done: -1409.08781304 Eh
Zero-point correction 0.142558 Eh
Thermal correction to Energy 0.157031 Eh
Thermal correction to Enthalpy 0.157975 Eh
Thermal correction to Gibbs Free Energy 0.101356 Eh
Sum of electronic and zero-point Energies -1408.945255 Eh
Sum of electronic and thermal Energies -1408.930782 Eh
Sum of electronic and thermal Enthalpies -1408.929838 Eh
Sum of electronic and thermal Free Energies -1408.986457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3302 3.2145 1.3035 4.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1532 -74.4173 -96.9565 13.6257 -7.3307 -2.4239

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