GENERAL INFO

Title: 000266048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28OS
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: -1289.01708437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8913 -3.6799 0.5408 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9570 -144.1766 -143.8856 -9.4838 1.8718 3.5669

JOB |

Energies

Energy Value Units
SCF Done: -1289.01700453 Eh
Zero-point correction 0.431081 Eh
Thermal correction to Energy 0.456038 Eh
Thermal correction to Enthalpy 0.456983 Eh
Thermal correction to Gibbs Free Energy 0.375029 Eh
Sum of electronic and zero-point Energies -1288.585924 Eh
Sum of electronic and thermal Energies -1288.560966 Eh
Sum of electronic and thermal Enthalpies -1288.560022 Eh
Sum of electronic and thermal Free Energies -1288.641976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7276 3.6744 -0.7737 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6232 -141.8528 -144.9472 8.8381 -3.0670 4.0928

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