GENERAL INFO

Title: 000038139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 1 N 2 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: -1626.83505176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 -3.4218 -0.8831 3.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3379 -126.5877 -137.2164 5.0249 3.6879 0.0495

JOB |

Energies

Energy Value Units
SCF Done: -1626.83503244 Eh
Zero-point correction 0.345236 Eh
Thermal correction to Energy 0.365430 Eh
Thermal correction to Enthalpy 0.366374 Eh
Thermal correction to Gibbs Free Energy 0.292175 Eh
Sum of electronic and zero-point Energies -1626.489796 Eh
Sum of electronic and thermal Energies -1626.469603 Eh
Sum of electronic and thermal Enthalpies -1626.468658 Eh
Sum of electronic and thermal Free Energies -1626.542857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1742 -3.4980 -0.6443 3.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1998 -127.1570 -137.7032 -4.7867 4.4727 -0.2685

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