GENERAL INFO

Title: 000124652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 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: -1578.65452249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2025 -4.9720 0.7574 5.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1664 -118.7653 -111.7987 -14.3514 -3.7199 -5.6029

JOB |

Energies

Energy Value Units
SCF Done: -1578.65450416 Eh
Zero-point correction 0.179199 Eh
Thermal correction to Energy 0.195559 Eh
Thermal correction to Enthalpy 0.196503 Eh
Thermal correction to Gibbs Free Energy 0.131043 Eh
Sum of electronic and zero-point Energies -1578.475305 Eh
Sum of electronic and thermal Energies -1578.458945 Eh
Sum of electronic and thermal Enthalpies -1578.458001 Eh
Sum of electronic and thermal Free Energies -1578.523462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2597 4.9773 0.5136 5.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6835 -119.4872 -112.2595 -15.6651 4.4391 5.6880

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