GENERAL INFO

Title: 000268517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H18S2
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: -1720.04852237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 0.0082 -2.7249 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1193 -138.7563 -173.3430 -2.7693 0.0453 0.1015

JOB |

Energies

Energy Value Units
SCF Done: -1720.04837879 Eh
Zero-point correction 0.338425 Eh
Thermal correction to Energy 0.360882 Eh
Thermal correction to Enthalpy 0.361826 Eh
Thermal correction to Gibbs Free Energy 0.282857 Eh
Sum of electronic and zero-point Energies -1719.709954 Eh
Sum of electronic and thermal Energies -1719.687497 Eh
Sum of electronic and thermal Enthalpies -1719.686553 Eh
Sum of electronic and thermal Free Energies -1719.765522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0002 -2.7259 2.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5841 -138.2975 -172.1161 0.5983 0.0005 -0.0047

Report data Creative Commons License
This HTML file Creative Commons License