GENERAL INFO

Title: 000071017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1374.09452324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5901 -2.9813 -0.0012 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3801 -87.3224 -108.1571 3.1544 -0.0103 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1374.09453945 Eh
Zero-point correction 0.164900 Eh
Thermal correction to Energy 0.176100 Eh
Thermal correction to Enthalpy 0.177044 Eh
Thermal correction to Gibbs Free Energy 0.127624 Eh
Sum of electronic and zero-point Energies -1373.929640 Eh
Sum of electronic and thermal Energies -1373.918439 Eh
Sum of electronic and thermal Enthalpies -1373.917495 Eh
Sum of electronic and thermal Free Energies -1373.966915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6895 2.8918 0.0007 3.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4558 -86.1134 -108.1573 -1.0265 0.0117 -0.0073

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