GENERAL INFO

Title: 000115069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4 O 4 S 2
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: -3474.86165975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.3910 0.0003 1.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5679 -193.3095 -183.5773 -0.0097 52.7283 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -3474.86164911 Eh
Zero-point correction 0.206844 Eh
Thermal correction to Energy 0.233052 Eh
Thermal correction to Enthalpy 0.233996 Eh
Thermal correction to Gibbs Free Energy 0.147844 Eh
Sum of electronic and zero-point Energies -3474.654805 Eh
Sum of electronic and thermal Energies -3474.628597 Eh
Sum of electronic and thermal Enthalpies -3474.627653 Eh
Sum of electronic and thermal Free Energies -3474.713805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3912 0.0000 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5728 -193.4983 -185.5721 0.0012 -53.2178 -0.0001

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