GENERAL INFO

Title: 000071652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 3 O 4 S 2
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: -2226.89612567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1801 -7.8927 -3.9495 10.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7663 -176.8331 -166.2330 0.2130 -16.0078 -0.8332

JOB |

Energies

Energy Value Units
SCF Done: -2226.89606432 Eh
Zero-point correction 0.324460 Eh
Thermal correction to Energy 0.350920 Eh
Thermal correction to Enthalpy 0.351864 Eh
Thermal correction to Gibbs Free Energy 0.267189 Eh
Sum of electronic and zero-point Energies -2226.571604 Eh
Sum of electronic and thermal Energies -2226.545144 Eh
Sum of electronic and thermal Enthalpies -2226.544200 Eh
Sum of electronic and thermal Free Energies -2226.628876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0007 -8.1615 3.6204 10.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1745 -176.5422 -166.4585 -2.1371 -15.1883 0.8496

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