GENERAL INFO

Title: 000064587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 Cl 1 N 2 O 4 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: -1775.03484265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8853 3.8503 -3.5445 5.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3853 -144.2708 -146.5219 14.9329 -4.3835 -1.1047

JOB |

Energies

Energy Value Units
SCF Done: -1775.03455770 Eh
Zero-point correction 0.337075 Eh
Thermal correction to Energy 0.357090 Eh
Thermal correction to Enthalpy 0.358034 Eh
Thermal correction to Gibbs Free Energy 0.287016 Eh
Sum of electronic and zero-point Energies -1774.697482 Eh
Sum of electronic and thermal Energies -1774.677468 Eh
Sum of electronic and thermal Enthalpies -1774.676524 Eh
Sum of electronic and thermal Free Energies -1774.747542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8735 -4.6085 -2.4842 5.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7001 -144.0557 -144.0828 -6.0706 -13.1724 1.7254

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