GENERAL INFO

Title: 000111492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1522.22433930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6516 6.9743 -0.3716 7.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3204 -99.4147 -105.3000 0.7345 0.2751 0.2553

JOB |

Energies

Energy Value Units
SCF Done: -1522.22428271 Eh
Zero-point correction 0.152180 Eh
Thermal correction to Energy 0.168047 Eh
Thermal correction to Enthalpy 0.168991 Eh
Thermal correction to Gibbs Free Energy 0.107781 Eh
Sum of electronic and zero-point Energies -1522.072102 Eh
Sum of electronic and thermal Energies -1522.056236 Eh
Sum of electronic and thermal Enthalpies -1522.055292 Eh
Sum of electronic and thermal Free Energies -1522.116502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5161 6.8458 -0.2051 7.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5448 -98.5522 -105.3930 -6.0215 2.0077 -0.1123

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