GENERAL INFO

Title: 000238612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2S
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: -1657.97607370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3344 4.0340 -2.4091 7.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3368 -141.0736 -130.6076 4.2302 -7.7464 6.8964

JOB |

Energies

Energy Value Units
SCF Done: -1657.97607687 Eh
Zero-point correction 0.240325 Eh
Thermal correction to Energy 0.259946 Eh
Thermal correction to Enthalpy 0.260890 Eh
Thermal correction to Gibbs Free Energy 0.189199 Eh
Sum of electronic and zero-point Energies -1657.735752 Eh
Sum of electronic and thermal Energies -1657.716131 Eh
Sum of electronic and thermal Enthalpies -1657.715186 Eh
Sum of electronic and thermal Free Energies -1657.786878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4021 5.8143 -2.2702 7.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2466 -140.4486 -130.0658 -7.6088 -3.8749 8.3621

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