GENERAL INFO

Title: 000239861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClNO2S
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: -1412.43552392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7250 -3.4306 0.9378 5.1502

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8927 -101.5705 -106.9520 -3.1389 -6.3546 9.8033

JOB |

Energies

Energy Value Units
SCF Done: -1412.43554216 Eh
Zero-point correction 0.195399 Eh
Thermal correction to Energy 0.211108 Eh
Thermal correction to Enthalpy 0.212052 Eh
Thermal correction to Gibbs Free Energy 0.148791 Eh
Sum of electronic and zero-point Energies -1412.240143 Eh
Sum of electronic and thermal Energies -1412.224434 Eh
Sum of electronic and thermal Enthalpies -1412.223490 Eh
Sum of electronic and thermal Free Energies -1412.286751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1372 -3.8250 1.4323 5.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7100 -113.7987 -94.3058 -8.5542 -7.3381 -2.0522

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