GENERAL INFO

Title: 000142513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 3 S 1
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: -1277.32846038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -0.7764 -0.6347 1.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0614 -144.7524 -132.2484 0.1302 0.0380 -4.2938

JOB |

Energies

Energy Value Units
SCF Done: -1277.32846744 Eh
Zero-point correction 0.238902 Eh
Thermal correction to Energy 0.257157 Eh
Thermal correction to Enthalpy 0.258101 Eh
Thermal correction to Gibbs Free Energy 0.191301 Eh
Sum of electronic and zero-point Energies -1277.089565 Eh
Sum of electronic and thermal Energies -1277.071311 Eh
Sum of electronic and thermal Enthalpies -1277.070367 Eh
Sum of electronic and thermal Free Energies -1277.137166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.3831 -0.9265 1.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0613 -138.4190 -138.6636 0.0082 -0.0041 -7.6542

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