GENERAL INFO

Title: 000177952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 5 Cl 7 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: -4265.61883540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2643 2.6377 -2.0562 3.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1629 -188.7060 -192.9271 -20.5233 14.0718 -2.9209

JOB |

Energies

Energy Value Units
SCF Done: -4265.61883626 Eh
Zero-point correction 0.144077 Eh
Thermal correction to Energy 0.168376 Eh
Thermal correction to Enthalpy 0.169320 Eh
Thermal correction to Gibbs Free Energy 0.086585 Eh
Sum of electronic and zero-point Energies -4265.474760 Eh
Sum of electronic and thermal Energies -4265.450460 Eh
Sum of electronic and thermal Enthalpies -4265.449516 Eh
Sum of electronic and thermal Free Energies -4265.532251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2054 3.1052 -1.2533 3.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4471 -188.4237 -194.7128 -24.6550 8.4063 -0.3968

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