GENERAL INFO

Title: 000291328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O3S
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: -1433.29778468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7303 -0.6983 -1.3782 2.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1027 -146.2677 -142.3757 0.6193 -3.4550 0.5125

JOB |

Energies

Energy Value Units
SCF Done: -1433.29767404 Eh
Zero-point correction 0.330827 Eh
Thermal correction to Energy 0.353084 Eh
Thermal correction to Enthalpy 0.354028 Eh
Thermal correction to Gibbs Free Energy 0.280138 Eh
Sum of electronic and zero-point Energies -1432.966847 Eh
Sum of electronic and thermal Energies -1432.944590 Eh
Sum of electronic and thermal Enthalpies -1432.943646 Eh
Sum of electronic and thermal Free Energies -1433.017536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7011 -0.0795 1.5755 2.3199

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9672 -145.7154 -142.4592 3.1275 2.3007 0.7740

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