GENERAL INFO

Title: 000245661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl2NO2S
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: -1989.56182492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1373 -1.2174 5.0497 7.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8048 -134.1867 -137.4004 9.2553 -9.8831 -13.6849

JOB |

Energies

Energy Value Units
SCF Done: -1989.56175045 Eh
Zero-point correction 0.270312 Eh
Thermal correction to Energy 0.291080 Eh
Thermal correction to Enthalpy 0.292024 Eh
Thermal correction to Gibbs Free Energy 0.216444 Eh
Sum of electronic and zero-point Energies -1989.291438 Eh
Sum of electronic and thermal Energies -1989.270671 Eh
Sum of electronic and thermal Enthalpies -1989.269726 Eh
Sum of electronic and thermal Free Energies -1989.345307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0303 0.8534 5.2282 7.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8778 -146.5544 -127.0809 1.7532 -11.1451 -9.1066

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