GENERAL INFO

Title: 000068881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 3 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: -1793.17647208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0747 5.5791 7.5826 9.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2640 -161.3539 -140.2151 14.3105 14.1231 -6.1317

JOB |

Energies

Energy Value Units
SCF Done: -1793.17642211 Eh
Zero-point correction 0.350685 Eh
Thermal correction to Energy 0.374425 Eh
Thermal correction to Enthalpy 0.375369 Eh
Thermal correction to Gibbs Free Energy 0.295970 Eh
Sum of electronic and zero-point Energies -1792.825738 Eh
Sum of electronic and thermal Energies -1792.801997 Eh
Sum of electronic and thermal Enthalpies -1792.801053 Eh
Sum of electronic and thermal Free Energies -1792.880452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5298 3.8610 8.7619 9.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0497 -160.8890 -137.0863 7.3513 17.1853 -10.1199

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