GENERAL INFO

Title: 000265227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O2S2
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: -1948.81805144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9334 0.3709 -0.9343 4.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4672 -172.4215 -190.4390 24.5638 2.3493 0.1712

JOB |

Energies

Energy Value Units
SCF Done: -1948.81795459 Eh
Zero-point correction 0.401319 Eh
Thermal correction to Energy 0.429254 Eh
Thermal correction to Enthalpy 0.430198 Eh
Thermal correction to Gibbs Free Energy 0.337594 Eh
Sum of electronic and zero-point Energies -1948.416635 Eh
Sum of electronic and thermal Energies -1948.388701 Eh
Sum of electronic and thermal Enthalpies -1948.387757 Eh
Sum of electronic and thermal Free Energies -1948.480360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4950 1.8970 0.8163 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3715 -186.6928 -190.7155 -11.9817 2.3682 0.7061

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