GENERAL INFO

Title: 000034192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 1 O 1 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: -1454.03432548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1716 1.0455 1.5177 4.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3593 -112.1768 -106.5628 8.5456 -8.0086 -0.5641

JOB |

Energies

Energy Value Units
SCF Done: -1454.03432264 Eh
Zero-point correction 0.255357 Eh
Thermal correction to Energy 0.273041 Eh
Thermal correction to Enthalpy 0.273986 Eh
Thermal correction to Gibbs Free Energy 0.206580 Eh
Sum of electronic and zero-point Energies -1453.778965 Eh
Sum of electronic and thermal Energies -1453.761281 Eh
Sum of electronic and thermal Enthalpies -1453.760337 Eh
Sum of electronic and thermal Free Energies -1453.827742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3087 0.8383 1.2370 4.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6688 -104.0001 -112.2215 8.7246 -7.5087 -1.2718

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