GENERAL INFO

Title: 000118868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 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: -1547.30132342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1459 -2.6380 -0.3481 4.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1282 -165.8994 -175.6574 16.8050 1.7410 -1.7640

JOB |

Energies

Energy Value Units
SCF Done: -1547.30128420 Eh
Zero-point correction 0.337165 Eh
Thermal correction to Energy 0.359649 Eh
Thermal correction to Enthalpy 0.360593 Eh
Thermal correction to Gibbs Free Energy 0.284215 Eh
Sum of electronic and zero-point Energies -1546.964119 Eh
Sum of electronic and thermal Energies -1546.941635 Eh
Sum of electronic and thermal Enthalpies -1546.940691 Eh
Sum of electronic and thermal Free Energies -1547.017069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1364 2.5081 -0.9243 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0317 -166.0211 -176.2844 17.1677 -3.8129 0.5518

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