GENERAL INFO

Title: 000297960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N2O4S2
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: -2704.70571812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8671 -3.0734 -5.7757 7.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6409 -180.7024 -182.7288 -15.0177 -9.2601 -5.0425

JOB |

Energies

Energy Value Units
SCF Done: -2704.70587920 Eh
Zero-point correction 0.265978 Eh
Thermal correction to Energy 0.290965 Eh
Thermal correction to Enthalpy 0.291910 Eh
Thermal correction to Gibbs Free Energy 0.208245 Eh
Sum of electronic and zero-point Energies -2704.439901 Eh
Sum of electronic and thermal Energies -2704.414914 Eh
Sum of electronic and thermal Enthalpies -2704.413970 Eh
Sum of electronic and thermal Free Energies -2704.497634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9888 4.1588 5.6154 7.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7438 -186.9891 -181.2394 14.4424 6.2054 -7.1123

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