GENERAL INFO

Title: 000256553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2S
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: -1624.42422134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2942 4.4796 0.7441 4.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5513 -143.7659 -133.1109 12.4040 -5.2121 2.9398

JOB |

Energies

Energy Value Units
SCF Done: -1624.42431915 Eh
Zero-point correction 0.300683 Eh
Thermal correction to Energy 0.319351 Eh
Thermal correction to Enthalpy 0.320295 Eh
Thermal correction to Gibbs Free Energy 0.251545 Eh
Sum of electronic and zero-point Energies -1624.123636 Eh
Sum of electronic and thermal Energies -1624.104968 Eh
Sum of electronic and thermal Enthalpies -1624.104024 Eh
Sum of electronic and thermal Free Energies -1624.172774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4522 -4.4674 0.4818 4.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6573 -140.2944 -134.4554 -13.0833 6.9964 4.6268

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