GENERAL INFO

Title: 000111483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88451
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: -1335.04930461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3899 -1.1674 1.0186 2.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2370 -82.3842 -89.5541 7.7888 -2.1275 -6.4579

JOB |

Energies

Energy Value Units
SCF Done: -1335.04931722 Eh
Zero-point correction 0.149251 Eh
Thermal correction to Energy 0.161584 Eh
Thermal correction to Enthalpy 0.162528 Eh
Thermal correction to Gibbs Free Energy 0.106499 Eh
Sum of electronic and zero-point Energies -1334.900066 Eh
Sum of electronic and thermal Energies -1334.887733 Eh
Sum of electronic and thermal Enthalpies -1334.886789 Eh
Sum of electronic and thermal Free Energies -1334.942818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4119 1.0892 -1.0519 2.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4107 -84.6587 -87.6230 -8.5587 2.0685 -7.3506

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