GENERAL INFO

Title: 000162516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 1 O 3 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: -1600.71276153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8691 0.3810 -1.2821 2.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1077 -106.1012 -122.7704 -17.0383 7.9084 0.5331

JOB |

Energies

Energy Value Units
SCF Done: -1600.71274302 Eh
Zero-point correction 0.196003 Eh
Thermal correction to Energy 0.213172 Eh
Thermal correction to Enthalpy 0.214116 Eh
Thermal correction to Gibbs Free Energy 0.146751 Eh
Sum of electronic and zero-point Energies -1600.516740 Eh
Sum of electronic and thermal Energies -1600.499571 Eh
Sum of electronic and thermal Enthalpies -1600.498627 Eh
Sum of electronic and thermal Free Energies -1600.565992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8456 -0.6330 -1.2148 2.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4125 -101.5108 -123.5147 -14.6590 -8.1464 0.2385

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