GENERAL INFO

Title: 000155765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 2 O 11 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: -2490.09261864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9946 -2.1723 0.3642 7.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7232 -196.4106 -206.1479 17.8703 -13.2710 -13.7435

JOB |

Energies

Energy Value Units
SCF Done: -2490.09262275 Eh
Zero-point correction 0.366915 Eh
Thermal correction to Energy 0.400230 Eh
Thermal correction to Enthalpy 0.401174 Eh
Thermal correction to Gibbs Free Energy 0.298465 Eh
Sum of electronic and zero-point Energies -2489.725708 Eh
Sum of electronic and thermal Energies -2489.692393 Eh
Sum of electronic and thermal Enthalpies -2489.691449 Eh
Sum of electronic and thermal Free Energies -2489.794158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5969 3.1001 -0.8044 7.3333

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7308 -208.1461 -200.1056 -13.7902 18.7636 -11.5432

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