GENERAL INFO

Title: 000111201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 9 Cl 3 O 2 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: -3016.55888076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9574 0.6917 -0.0008 1.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3890 -180.0849 -180.3652 -5.4461 0.0015 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -3016.55889028 Eh
Zero-point correction 0.213922 Eh
Thermal correction to Energy 0.236494 Eh
Thermal correction to Enthalpy 0.237439 Eh
Thermal correction to Gibbs Free Energy 0.160716 Eh
Sum of electronic and zero-point Energies -3016.344969 Eh
Sum of electronic and thermal Energies -3016.322396 Eh
Sum of electronic and thermal Enthalpies -3016.321452 Eh
Sum of electronic and thermal Free Energies -3016.398174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9731 0.6695 0.0006 1.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3586 -180.1477 -180.3652 5.8405 0.0010 -0.0029

Report data Creative Commons License
This HTML file Creative Commons License