GENERAL INFO

Title: 000264431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18OS
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: -1473.34301822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0353 -1.6488 -3.8387 4.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3138 -152.6007 -165.2303 -4.6108 1.2015 11.9967

JOB |

Energies

Energy Value Units
SCF Done: -1473.34300086 Eh
Zero-point correction 0.354354 Eh
Thermal correction to Energy 0.376528 Eh
Thermal correction to Enthalpy 0.377472 Eh
Thermal correction to Gibbs Free Energy 0.299652 Eh
Sum of electronic and zero-point Energies -1472.988647 Eh
Sum of electronic and thermal Energies -1472.966473 Eh
Sum of electronic and thermal Enthalpies -1472.965529 Eh
Sum of electronic and thermal Free Energies -1473.043349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0425 0.6895 3.5792 4.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0168 -152.2250 -167.8339 -3.2978 8.8948 4.4530

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