GENERAL INFO

Title: 000085358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 12 O 1 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: -1355.63247661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3769 -3.1112 0.1441 4.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0592 -143.3680 -158.3408 -17.3195 -0.2792 0.2297

JOB |

Energies

Energy Value Units
SCF Done: -1355.63244392 Eh
Zero-point correction 0.273535 Eh
Thermal correction to Energy 0.290945 Eh
Thermal correction to Enthalpy 0.291890 Eh
Thermal correction to Gibbs Free Energy 0.227489 Eh
Sum of electronic and zero-point Energies -1355.358909 Eh
Sum of electronic and thermal Energies -1355.341498 Eh
Sum of electronic and thermal Enthalpies -1355.340554 Eh
Sum of electronic and thermal Free Energies -1355.404955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4751 -3.0005 0.1598 4.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1789 -142.8304 -158.3463 -18.8374 -0.0998 0.2073

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