GENERAL INFO

Title: 000297691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Cl2O2S
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: -2083.08009711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4716 -3.2045 -0.1068 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1828 -153.4651 -146.6955 15.5322 2.8798 -9.8675

JOB |

Energies

Energy Value Units
SCF Done: -2083.08005095 Eh
Zero-point correction 0.212549 Eh
Thermal correction to Energy 0.231235 Eh
Thermal correction to Enthalpy 0.232179 Eh
Thermal correction to Gibbs Free Energy 0.162028 Eh
Sum of electronic and zero-point Energies -2082.867502 Eh
Sum of electronic and thermal Energies -2082.848816 Eh
Sum of electronic and thermal Enthalpies -2082.847872 Eh
Sum of electronic and thermal Free Energies -2082.918023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0581 3.5535 0.5950 4.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2018 -160.9013 -142.9350 11.5647 1.0533 7.4651

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