GENERAL INFO

Title: 000117058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 4 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: -1561.57674664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1820 1.3206 -0.3425 7.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0922 -107.9823 -114.1078 18.7863 -0.4842 0.3211

JOB |

Energies

Energy Value Units
SCF Done: -1561.57675710 Eh
Zero-point correction 0.182409 Eh
Thermal correction to Energy 0.199560 Eh
Thermal correction to Enthalpy 0.200504 Eh
Thermal correction to Gibbs Free Energy 0.134090 Eh
Sum of electronic and zero-point Energies -1561.394348 Eh
Sum of electronic and thermal Energies -1561.377197 Eh
Sum of electronic and thermal Enthalpies -1561.376253 Eh
Sum of electronic and thermal Free Energies -1561.442668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2365 1.0355 0.0543 7.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1731 -106.1258 -114.1070 16.5255 2.0349 0.1417

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