GENERAL INFO

Title: 000037413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 2 S 1
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: -1392.48491527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7004 -3.1135 -0.9414 3.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4353 -102.8862 -101.4498 12.1393 2.1396 -1.8768

JOB |

Energies

Energy Value Units
SCF Done: -1392.48491605 Eh
Zero-point correction 0.196954 Eh
Thermal correction to Energy 0.211033 Eh
Thermal correction to Enthalpy 0.211977 Eh
Thermal correction to Gibbs Free Energy 0.152660 Eh
Sum of electronic and zero-point Energies -1392.287962 Eh
Sum of electronic and thermal Energies -1392.273883 Eh
Sum of electronic and thermal Enthalpies -1392.272939 Eh
Sum of electronic and thermal Free Energies -1392.332256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0050 -2.8439 -1.1691 3.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7650 -102.3944 -99.5535 -10.4312 -5.6863 0.5060

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