GENERAL INFO

Title: 000262768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O2S
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: -1397.43033142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 -1.3105 -0.3588 1.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0596 -144.3492 -144.9818 2.0014 -4.7418 3.4425

JOB |

Energies

Energy Value Units
SCF Done: -1397.43028055 Eh
Zero-point correction 0.354498 Eh
Thermal correction to Energy 0.377766 Eh
Thermal correction to Enthalpy 0.378711 Eh
Thermal correction to Gibbs Free Energy 0.298656 Eh
Sum of electronic and zero-point Energies -1397.075782 Eh
Sum of electronic and thermal Energies -1397.052514 Eh
Sum of electronic and thermal Enthalpies -1397.051570 Eh
Sum of electronic and thermal Free Energies -1397.131625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1111 1.3517 0.1346 1.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2551 -143.2558 -146.8262 -0.6920 4.1225 3.2483

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