GENERAL INFO

Title: 000251048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20O2S
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: -1359.37293345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6052 -0.7927 1.2053 1.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9594 -143.4442 -149.2155 4.6079 -5.2084 7.6638

JOB |

Energies

Energy Value Units
SCF Done: -1359.37289964 Eh
Zero-point correction 0.350196 Eh
Thermal correction to Energy 0.372092 Eh
Thermal correction to Enthalpy 0.373037 Eh
Thermal correction to Gibbs Free Energy 0.294608 Eh
Sum of electronic and zero-point Energies -1359.022703 Eh
Sum of electronic and thermal Energies -1359.000807 Eh
Sum of electronic and thermal Enthalpies -1358.999863 Eh
Sum of electronic and thermal Free Energies -1359.078292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6153 0.8204 1.1814 1.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6993 -144.2041 -148.5117 4.5498 5.1733 -7.9111

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