GENERAL INFO

Title: 000049894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 1 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: -1184.97872482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6030 0.9528 0.8365 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1018 -74.0689 -74.7964 -0.3669 -0.6946 0.9301

JOB |

Energies

Energy Value Units
SCF Done: -1184.97874676 Eh
Zero-point correction 0.155495 Eh
Thermal correction to Energy 0.166711 Eh
Thermal correction to Enthalpy 0.167655 Eh
Thermal correction to Gibbs Free Energy 0.117203 Eh
Sum of electronic and zero-point Energies -1184.823252 Eh
Sum of electronic and thermal Energies -1184.812036 Eh
Sum of electronic and thermal Enthalpies -1184.811092 Eh
Sum of electronic and thermal Free Energies -1184.861544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7041 0.9680 0.3641 2.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2537 -73.7316 -75.3819 -0.7358 -0.4877 0.3412

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