GENERAL INFO

Title: 000184583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 N 3 O 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: -1562.19980572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0876 4.3561 -0.2291 4.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2623 -124.5011 -124.1211 -14.6867 8.9610 -2.1069

JOB |

Energies

Energy Value Units
SCF Done: -1562.19978699 Eh
Zero-point correction 0.243874 Eh
Thermal correction to Energy 0.262232 Eh
Thermal correction to Enthalpy 0.263176 Eh
Thermal correction to Gibbs Free Energy 0.193720 Eh
Sum of electronic and zero-point Energies -1561.955913 Eh
Sum of electronic and thermal Energies -1561.937555 Eh
Sum of electronic and thermal Enthalpies -1561.936611 Eh
Sum of electronic and thermal Free Energies -1562.006067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1415 -3.2149 -2.9458 4.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1785 -120.5509 -127.4913 18.6142 3.6126 -1.4678

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