GENERAL INFO

Title: 000278110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O3S
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: -1398.70158590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2847 3.2143 3.6838 5.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8029 -142.0819 -163.0972 15.4362 14.0174 -2.9369

JOB |

Energies

Energy Value Units
SCF Done: -1398.70143829 Eh
Zero-point correction 0.391449 Eh
Thermal correction to Energy 0.413482 Eh
Thermal correction to Enthalpy 0.414426 Eh
Thermal correction to Gibbs Free Energy 0.338832 Eh
Sum of electronic and zero-point Energies -1398.309989 Eh
Sum of electronic and thermal Energies -1398.287957 Eh
Sum of electronic and thermal Enthalpies -1398.287012 Eh
Sum of electronic and thermal Free Energies -1398.362607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2431 3.1220 3.2818 5.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4873 -151.1833 -160.1831 9.2617 11.3137 -8.1287

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