GENERAL INFO

Title: 000140257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 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: -1259.91449248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1137 4.8877 -0.7213 4.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1048 -83.6116 -81.8283 -8.2624 0.9501 -3.6633

JOB |

Energies

Energy Value Units
SCF Done: -1259.91450364 Eh
Zero-point correction 0.145670 Eh
Thermal correction to Energy 0.156669 Eh
Thermal correction to Enthalpy 0.157614 Eh
Thermal correction to Gibbs Free Energy 0.105693 Eh
Sum of electronic and zero-point Energies -1259.768833 Eh
Sum of electronic and thermal Energies -1259.757834 Eh
Sum of electronic and thermal Enthalpies -1259.756890 Eh
Sum of electronic and thermal Free Energies -1259.808811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 4.9393 0.1549 4.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2686 -78.0288 -83.4530 -7.6403 -2.2089 -4.4810

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