GENERAL INFO

Title: 000205483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6ClNS
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: -1106.48409988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5199 0.8519 -1.6105 2.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8319 -62.6999 -59.9107 8.7666 -8.0277 -1.1827

JOB |

Energies

Energy Value Units
SCF Done: -1106.48409020 Eh
Zero-point correction 0.100599 Eh
Thermal correction to Energy 0.108534 Eh
Thermal correction to Enthalpy 0.109478 Eh
Thermal correction to Gibbs Free Energy 0.066142 Eh
Sum of electronic and zero-point Energies -1106.383491 Eh
Sum of electronic and thermal Energies -1106.375556 Eh
Sum of electronic and thermal Enthalpies -1106.374612 Eh
Sum of electronic and thermal Free Energies -1106.417948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1671 2.0176 0.4437 2.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4497 -54.4339 -62.4933 -9.4731 0.7114 0.5168

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