GENERAL INFO

Title: 000262771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22OS
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: -1361.53265610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0337 -0.2085 1.5048 1.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8431 -142.9254 -145.3514 1.9832 14.3434 0.9126

JOB |

Energies

Energy Value Units
SCF Done: -1361.53256326 Eh
Zero-point correction 0.377453 Eh
Thermal correction to Energy 0.401141 Eh
Thermal correction to Enthalpy 0.402085 Eh
Thermal correction to Gibbs Free Energy 0.320441 Eh
Sum of electronic and zero-point Energies -1361.155110 Eh
Sum of electronic and thermal Energies -1361.131422 Eh
Sum of electronic and thermal Enthalpies -1361.130478 Eh
Sum of electronic and thermal Free Energies -1361.212122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1599 -0.3477 -1.4707 1.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5794 -143.0156 -146.8448 -0.1810 13.9113 -3.2661

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