GENERAL INFO

Title: 000002904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -2225.70288666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3959 7.9082 -2.2193 9.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5706 -171.3744 -163.3472 3.1845 22.1567 1.7065

JOB |

Energies

Energy Value Units
SCF Done: -2225.70286824 Eh
Zero-point correction 0.304937 Eh
Thermal correction to Energy 0.328684 Eh
Thermal correction to Enthalpy 0.329628 Eh
Thermal correction to Gibbs Free Energy 0.250459 Eh
Sum of electronic and zero-point Energies -2225.397932 Eh
Sum of electronic and thermal Energies -2225.374184 Eh
Sum of electronic and thermal Enthalpies -2225.373240 Eh
Sum of electronic and thermal Free Energies -2225.452409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1985 8.1924 1.4298 9.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0249 -170.7671 -163.9430 -4.0522 21.8851 -1.4324

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