GENERAL INFO

Title: 000105703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 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: -1718.54683218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9620 -4.3621 -2.2267 6.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9405 -133.1521 -134.5831 -15.2947 7.9912 3.4456

JOB |

Energies

Energy Value Units
SCF Done: -1718.54686031 Eh
Zero-point correction 0.291775 Eh
Thermal correction to Energy 0.315055 Eh
Thermal correction to Enthalpy 0.315999 Eh
Thermal correction to Gibbs Free Energy 0.236320 Eh
Sum of electronic and zero-point Energies -1718.255085 Eh
Sum of electronic and thermal Energies -1718.231805 Eh
Sum of electronic and thermal Enthalpies -1718.230861 Eh
Sum of electronic and thermal Free Energies -1718.310540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3961 -3.6314 -2.6788 6.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6569 -128.2662 -134.5343 -7.6716 5.8242 1.4955

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