GENERAL INFO

Title: 000224379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2S
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: -1127.47669660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7155 1.4509 0.2586 1.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9952 -114.2364 -107.9367 3.3954 -1.7081 3.8651

JOB |

Energies

Energy Value Units
SCF Done: -1127.47661367 Eh
Zero-point correction 0.248045 Eh
Thermal correction to Energy 0.264825 Eh
Thermal correction to Enthalpy 0.265769 Eh
Thermal correction to Gibbs Free Energy 0.198706 Eh
Sum of electronic and zero-point Energies -1127.228569 Eh
Sum of electronic and thermal Energies -1127.211789 Eh
Sum of electronic and thermal Enthalpies -1127.210844 Eh
Sum of electronic and thermal Free Energies -1127.277908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7053 1.3352 -0.6354 1.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1389 -115.6724 -106.4345 -3.9162 -0.8806 -1.5895

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