GENERAL INFO

Title: 000241165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11ClN2OS
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: -1505.72302069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3056 3.0195 4.1525 5.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4730 -107.7786 -126.8698 5.3625 17.7874 1.0238

JOB |

Energies

Energy Value Units
SCF Done: -1505.72300471 Eh
Zero-point correction 0.205288 Eh
Thermal correction to Energy 0.221470 Eh
Thermal correction to Enthalpy 0.222415 Eh
Thermal correction to Gibbs Free Energy 0.159020 Eh
Sum of electronic and zero-point Energies -1505.517717 Eh
Sum of electronic and thermal Energies -1505.501534 Eh
Sum of electronic and thermal Enthalpies -1505.500590 Eh
Sum of electronic and thermal Free Energies -1505.563985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9732 -3.6682 3.7854 5.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1999 -117.6005 -112.4153 -22.7630 9.5347 5.3180

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