GENERAL INFO

Title: 000054269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 1 N 1 O 3 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: -1529.42077573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 2.3930 0.9032 2.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9947 -108.3653 -111.5033 -4.3465 -5.1336 -7.9626

JOB |

Energies

Energy Value Units
SCF Done: -1529.42075191 Eh
Zero-point correction 0.272315 Eh
Thermal correction to Energy 0.292786 Eh
Thermal correction to Enthalpy 0.293730 Eh
Thermal correction to Gibbs Free Energy 0.220489 Eh
Sum of electronic and zero-point Energies -1529.148437 Eh
Sum of electronic and thermal Energies -1529.127966 Eh
Sum of electronic and thermal Enthalpies -1529.127022 Eh
Sum of electronic and thermal Free Energies -1529.200263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2447 2.3034 1.0951 2.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2544 -105.6717 -113.5891 -1.0615 -7.8264 -6.4205

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