GENERAL INFO

Title: 000282209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12OS3
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: -1923.15808852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1151 1.7252 0.0134 2.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3892 -142.6675 -136.7639 4.3752 0.5276 2.9528

JOB |

Energies

Energy Value Units
SCF Done: -1923.15812348 Eh
Zero-point correction 0.230030 Eh
Thermal correction to Energy 0.249524 Eh
Thermal correction to Enthalpy 0.250469 Eh
Thermal correction to Gibbs Free Energy 0.179981 Eh
Sum of electronic and zero-point Energies -1922.928093 Eh
Sum of electronic and thermal Energies -1922.908599 Eh
Sum of electronic and thermal Enthalpies -1922.907655 Eh
Sum of electronic and thermal Free Energies -1922.978142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1061 1.6649 -0.4749 2.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3366 -142.2500 -138.7170 4.7777 -0.5579 4.1140

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