GENERAL INFO

Title: 000235034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNOS
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: -1336.28402635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5033 1.3436 -0.9475 3.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8334 -87.3779 -91.2752 5.1145 12.0557 2.5240

JOB |

Energies

Energy Value Units
SCF Done: -1336.28399628 Eh
Zero-point correction 0.172037 Eh
Thermal correction to Energy 0.185733 Eh
Thermal correction to Enthalpy 0.186677 Eh
Thermal correction to Gibbs Free Energy 0.128884 Eh
Sum of electronic and zero-point Energies -1336.111960 Eh
Sum of electronic and thermal Energies -1336.098263 Eh
Sum of electronic and thermal Enthalpies -1336.097319 Eh
Sum of electronic and thermal Free Energies -1336.155112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5418 0.3283 -1.5234 3.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6872 -83.5397 -92.5122 10.1879 8.2080 1.2204

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