GENERAL INFO

Title: 000025721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 Cl 1 N 1 S 2
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: -2052.77013872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3075 -0.4383 0.1068 1.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9699 -170.0312 -165.1765 -5.3072 1.0685 -1.7901

JOB |

Energies

Energy Value Units
SCF Done: -2052.77008347 Eh
Zero-point correction 0.464340 Eh
Thermal correction to Energy 0.493280 Eh
Thermal correction to Enthalpy 0.494224 Eh
Thermal correction to Gibbs Free Energy 0.398375 Eh
Sum of electronic and zero-point Energies -2052.305744 Eh
Sum of electronic and thermal Energies -2052.276803 Eh
Sum of electronic and thermal Enthalpies -2052.275859 Eh
Sum of electronic and thermal Free Energies -2052.371709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3050 0.4308 0.1569 1.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9660 -170.2647 -164.8474 -5.3702 -1.6445 1.2176

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