GENERAL INFO

Title: 000058710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 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: -1334.84978049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8361 0.3481 0.0564 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5129 -82.2167 -98.5759 7.2584 -0.1000 0.5826

JOB |

Energies

Energy Value Units
SCF Done: -1334.84972774 Eh
Zero-point correction 0.136243 Eh
Thermal correction to Energy 0.147821 Eh
Thermal correction to Enthalpy 0.148766 Eh
Thermal correction to Gibbs Free Energy 0.096450 Eh
Sum of electronic and zero-point Energies -1334.713484 Eh
Sum of electronic and thermal Energies -1334.701906 Eh
Sum of electronic and thermal Enthalpies -1334.700962 Eh
Sum of electronic and thermal Free Energies -1334.753278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7333 0.7006 0.0005 1.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0438 -80.1656 -98.5835 -2.3582 -0.0003 -0.0025

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