GENERAL INFO

Title: 000034478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21213
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: -1578.64483140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9107 5.1957 -1.6034 8.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7638 -115.6095 -111.6922 0.3908 -0.4874 0.1740

JOB |

Energies

Energy Value Units
SCF Done: -1578.64484262 Eh
Zero-point correction 0.177836 Eh
Thermal correction to Energy 0.194616 Eh
Thermal correction to Enthalpy 0.195561 Eh
Thermal correction to Gibbs Free Energy 0.130354 Eh
Sum of electronic and zero-point Energies -1578.467007 Eh
Sum of electronic and thermal Energies -1578.450226 Eh
Sum of electronic and thermal Enthalpies -1578.449282 Eh
Sum of electronic and thermal Free Energies -1578.514489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8884 -5.4614 0.0175 8.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9025 -114.2661 -111.7088 -1.6510 0.4823 0.7526

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