GENERAL INFO

Title: 000081841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 2 S 1
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: -1472.32984280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5918 -1.5795 -2.1088 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3218 -165.7757 -161.8138 6.6518 -0.3408 -3.6644

JOB |

Energies

Energy Value Units
SCF Done: -1472.32981167 Eh
Zero-point correction 0.343940 Eh
Thermal correction to Energy 0.366752 Eh
Thermal correction to Enthalpy 0.367696 Eh
Thermal correction to Gibbs Free Energy 0.286844 Eh
Sum of electronic and zero-point Energies -1471.985872 Eh
Sum of electronic and thermal Energies -1471.963060 Eh
Sum of electronic and thermal Enthalpies -1471.962115 Eh
Sum of electronic and thermal Free Energies -1472.042968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6596 1.5076 2.1092 3.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3627 -165.8405 -161.8320 -6.1990 0.2223 -3.3929

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