GENERAL INFO

Title: 000058618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 O 1 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: -1587.80026600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2612 -2.2991 0.6872 2.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4529 -127.6390 -136.2434 -5.9239 -2.1724 2.9564

JOB |

Energies

Energy Value Units
SCF Done: -1587.80019909 Eh
Zero-point correction 0.327141 Eh
Thermal correction to Energy 0.348731 Eh
Thermal correction to Enthalpy 0.349675 Eh
Thermal correction to Gibbs Free Energy 0.271686 Eh
Sum of electronic and zero-point Energies -1587.473058 Eh
Sum of electronic and thermal Energies -1587.451468 Eh
Sum of electronic and thermal Enthalpies -1587.450524 Eh
Sum of electronic and thermal Free Energies -1587.528513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2146 -2.3559 0.5672 2.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1444 -127.5029 -136.6925 -6.8969 -0.1014 2.8854

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