GENERAL INFO

Title: 000148114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80441
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: -4265.61709738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8095 1.1741 -3.2449 3.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4591 -197.0642 -189.4604 0.5004 -19.5127 9.9130

JOB |

Energies

Energy Value Units
SCF Done: -4265.61711811 Eh
Zero-point correction 0.144271 Eh
Thermal correction to Energy 0.168485 Eh
Thermal correction to Enthalpy 0.169430 Eh
Thermal correction to Gibbs Free Energy 0.087063 Eh
Sum of electronic and zero-point Energies -4265.472847 Eh
Sum of electronic and thermal Energies -4265.448633 Eh
Sum of electronic and thermal Enthalpies -4265.447688 Eh
Sum of electronic and thermal Free Energies -4265.530055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8992 2.3042 2.5383 3.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.8566 -204.9404 -182.9781 -7.6817 -17.7708 -5.5768

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