GENERAL INFO

Title: 000273953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12ClNO2S
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: -1564.64433252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6538 4.5608 -2.8451 5.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1187 -130.0632 -114.4553 -9.1835 -2.2494 9.2956

JOB |

Energies

Energy Value Units
SCF Done: -1564.64430004 Eh
Zero-point correction 0.217814 Eh
Thermal correction to Energy 0.235344 Eh
Thermal correction to Enthalpy 0.236289 Eh
Thermal correction to Gibbs Free Energy 0.170082 Eh
Sum of electronic and zero-point Energies -1564.426486 Eh
Sum of electronic and thermal Energies -1564.408956 Eh
Sum of electronic and thermal Enthalpies -1564.408012 Eh
Sum of electronic and thermal Free Energies -1564.474218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2120 4.3343 3.0120 5.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7556 -125.6860 -114.8437 10.7344 0.5449 -9.9430

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