GENERAL INFO

Title: 000211049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O2S
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: -1466.65450557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0940 -0.1598 -1.7803 2.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8879 -97.8828 -105.4112 2.7811 3.1327 -2.7776

JOB |

Energies

Energy Value Units
SCF Done: -1466.65448951 Eh
Zero-point correction 0.193048 Eh
Thermal correction to Energy 0.207819 Eh
Thermal correction to Enthalpy 0.208763 Eh
Thermal correction to Gibbs Free Energy 0.150032 Eh
Sum of electronic and zero-point Energies -1466.461441 Eh
Sum of electronic and thermal Energies -1466.446671 Eh
Sum of electronic and thermal Enthalpies -1466.445726 Eh
Sum of electronic and thermal Free Energies -1466.504458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0184 -0.4587 1.8155 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9279 -99.2131 -104.8598 -3.7487 2.8117 4.4298

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