GENERAL INFO

Title: 000217562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNOS
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: -1493.23926398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0114 -1.6978 2.8323 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6133 -111.0679 -124.7126 -15.9561 -9.9367 1.4879

JOB |

Energies

Energy Value Units
SCF Done: -1493.23923618 Eh
Zero-point correction 0.286003 Eh
Thermal correction to Energy 0.303571 Eh
Thermal correction to Enthalpy 0.304515 Eh
Thermal correction to Gibbs Free Energy 0.236727 Eh
Sum of electronic and zero-point Energies -1492.953233 Eh
Sum of electronic and thermal Energies -1492.935665 Eh
Sum of electronic and thermal Enthalpies -1492.934721 Eh
Sum of electronic and thermal Free Energies -1493.002509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0752 2.5011 -2.0946 3.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9449 -111.4969 -121.0491 10.3844 14.7331 5.0076

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