GENERAL INFO

Title: 000041930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 1 O 4 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: -1790.01604923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5905 0.5935 -0.6658 1.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0073 -148.0570 -142.0435 17.7675 -4.0002 2.3002

JOB |

Energies

Energy Value Units
SCF Done: -1790.01600187 Eh
Zero-point correction 0.219985 Eh
Thermal correction to Energy 0.239229 Eh
Thermal correction to Enthalpy 0.240174 Eh
Thermal correction to Gibbs Free Energy 0.170397 Eh
Sum of electronic and zero-point Energies -1789.796017 Eh
Sum of electronic and thermal Energies -1789.776772 Eh
Sum of electronic and thermal Enthalpies -1789.775828 Eh
Sum of electronic and thermal Free Energies -1789.845605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6474 0.4540 0.7202 1.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2521 -144.3832 -142.3539 -18.1232 -6.2747 -1.8760

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