GENERAL INFO

Title: 000269434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl4O6S3
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: -4023.14431769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9989 0.4062 1.8608 2.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5957 -199.1372 -200.8291 -7.2301 -2.7602 0.5043

JOB |

Energies

Energy Value Units
SCF Done: -4023.14421690 Eh
Zero-point correction 0.213084 Eh
Thermal correction to Energy 0.243967 Eh
Thermal correction to Enthalpy 0.244911 Eh
Thermal correction to Gibbs Free Energy 0.147371 Eh
Sum of electronic and zero-point Energies -4022.931133 Eh
Sum of electronic and thermal Energies -4022.900250 Eh
Sum of electronic and thermal Enthalpies -4022.899306 Eh
Sum of electronic and thermal Free Energies -4022.996846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6053 0.8999 0.1604 2.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3351 -204.0355 -197.8307 8.2775 -4.3905 0.5688

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