GENERAL INFO

Title: 000176093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 O 2 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: -2887.50023772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0997 1.7634 3.8153 4.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3448 -159.7490 -143.7645 -10.2338 -19.8856 -0.8321

JOB |

Energies

Energy Value Units
SCF Done: -2887.50023375 Eh
Zero-point correction 0.173037 Eh
Thermal correction to Energy 0.193372 Eh
Thermal correction to Enthalpy 0.194316 Eh
Thermal correction to Gibbs Free Energy 0.121587 Eh
Sum of electronic and zero-point Energies -2887.327197 Eh
Sum of electronic and thermal Energies -2887.306862 Eh
Sum of electronic and thermal Enthalpies -2887.305918 Eh
Sum of electronic and thermal Free Energies -2887.378647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0434 -1.2447 4.0293 4.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6355 -159.6050 -144.8052 -7.5506 21.1160 3.6003

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