GENERAL INFO

Title: 000146269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 2 O 5 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: -2193.11814422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0515 4.0435 2.1547 4.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4385 -142.6680 -150.0663 -6.3432 -17.0294 3.6536

JOB |

Energies

Energy Value Units
SCF Done: -2193.11816332 Eh
Zero-point correction 0.182821 Eh
Thermal correction to Energy 0.203372 Eh
Thermal correction to Enthalpy 0.204316 Eh
Thermal correction to Gibbs Free Energy 0.129953 Eh
Sum of electronic and zero-point Energies -2192.935342 Eh
Sum of electronic and thermal Energies -2192.914791 Eh
Sum of electronic and thermal Enthalpies -2192.913847 Eh
Sum of electronic and thermal Free Energies -2192.988211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0458 -3.4614 3.0020 4.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7592 -145.1001 -146.3525 19.2257 1.6599 -4.7979

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