GENERAL INFO

Title: 000105329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 3 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: -1524.63695650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8209 1.3258 2.7458 3.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8997 -113.8683 -108.8965 7.2101 -2.6134 -9.4519

JOB |

Energies

Energy Value Units
SCF Done: -1524.63695723 Eh
Zero-point correction 0.184392 Eh
Thermal correction to Energy 0.201224 Eh
Thermal correction to Enthalpy 0.202168 Eh
Thermal correction to Gibbs Free Energy 0.137458 Eh
Sum of electronic and zero-point Energies -1524.452565 Eh
Sum of electronic and thermal Energies -1524.435733 Eh
Sum of electronic and thermal Enthalpies -1524.434789 Eh
Sum of electronic and thermal Free Energies -1524.499500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8421 1.5160 2.6310 3.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0286 -115.6250 -108.9098 6.6015 -3.8216 -9.7693

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