GENERAL INFO

Title: 000141302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 N 2 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: -1352.03698256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5514 -1.9291 1.1119 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4560 -95.1278 -91.5404 10.2081 -5.6000 4.7667

JOB |

Energies

Energy Value Units
SCF Done: -1352.03703217 Eh
Zero-point correction 0.144971 Eh
Thermal correction to Energy 0.157075 Eh
Thermal correction to Enthalpy 0.158019 Eh
Thermal correction to Gibbs Free Energy 0.103400 Eh
Sum of electronic and zero-point Energies -1351.892061 Eh
Sum of electronic and thermal Energies -1351.879957 Eh
Sum of electronic and thermal Enthalpies -1351.879013 Eh
Sum of electronic and thermal Free Energies -1351.933632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2828 2.5006 -0.0588 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5567 -95.3528 -88.3214 -13.4777 0.1057 0.5903

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