GENERAL INFO

Title: 000255520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H17NO2S2
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: -2000.45966116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0247 3.4816 0.1728 4.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5141 -174.2313 -178.0952 -11.5111 1.8682 -1.8214

JOB |

Energies

Energy Value Units
SCF Done: -2000.45959779 Eh
Zero-point correction 0.350659 Eh
Thermal correction to Energy 0.375204 Eh
Thermal correction to Enthalpy 0.376148 Eh
Thermal correction to Gibbs Free Energy 0.295148 Eh
Sum of electronic and zero-point Energies -2000.108939 Eh
Sum of electronic and thermal Energies -2000.084394 Eh
Sum of electronic and thermal Enthalpies -2000.083449 Eh
Sum of electronic and thermal Free Energies -2000.164450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6403 1.2743 1.1746 4.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5487 -183.6366 -176.3907 -0.5753 6.1527 -1.8737

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