GENERAL INFO

Title: 000084822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1335.09547914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0983 1.7204 0.9555 2.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7145 -80.9447 -91.3091 7.8183 -2.9567 -1.7641

JOB |

Energies

Energy Value Units
SCF Done: -1335.09549522 Eh
Zero-point correction 0.151149 Eh
Thermal correction to Energy 0.163007 Eh
Thermal correction to Enthalpy 0.163951 Eh
Thermal correction to Gibbs Free Energy 0.112820 Eh
Sum of electronic and zero-point Energies -1334.944346 Eh
Sum of electronic and thermal Energies -1334.932489 Eh
Sum of electronic and thermal Enthalpies -1334.931544 Eh
Sum of electronic and thermal Free Energies -1334.982675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0519 1.7737 0.9084 2.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6868 -79.8718 -91.1597 6.6601 -3.1355 -1.9372

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