GENERAL INFO

Title: 000175968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 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: -1437.93542841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1359 -0.0833 -0.0084 5.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6177 -151.3795 -165.4810 -9.9944 -3.9111 5.2950

JOB |

Energies

Energy Value Units
SCF Done: -1437.93537468 Eh
Zero-point correction 0.405685 Eh
Thermal correction to Energy 0.429061 Eh
Thermal correction to Enthalpy 0.430005 Eh
Thermal correction to Gibbs Free Energy 0.353802 Eh
Sum of electronic and zero-point Energies -1437.529690 Eh
Sum of electronic and thermal Energies -1437.506314 Eh
Sum of electronic and thermal Enthalpies -1437.505370 Eh
Sum of electronic and thermal Free Energies -1437.581572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1359 -0.0678 -0.0233 5.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3104 -150.2682 -167.2397 -11.7445 0.5279 0.0245

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