GENERAL INFO

Title: 000266972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO2S
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: -1682.39879564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1618 0.6535 3.9370 5.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1292 -128.8795 -140.1450 -4.2689 -23.3155 -2.4812

JOB |

Energies

Energy Value Units
SCF Done: -1682.39872591 Eh
Zero-point correction 0.301496 Eh
Thermal correction to Energy 0.322516 Eh
Thermal correction to Enthalpy 0.323460 Eh
Thermal correction to Gibbs Free Energy 0.248338 Eh
Sum of electronic and zero-point Energies -1682.097230 Eh
Sum of electronic and thermal Energies -1682.076210 Eh
Sum of electronic and thermal Enthalpies -1682.075266 Eh
Sum of electronic and thermal Free Energies -1682.150388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1059 -0.1587 4.0452 5.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7036 -128.3615 -141.5566 0.7816 -24.8246 -0.0133

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