GENERAL INFO

Title: 000233513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14OS
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: -1128.47451130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8686 -3.7325 0.0506 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0420 -111.7018 -121.8191 10.7601 -0.2106 1.1423

JOB |

Energies

Energy Value Units
SCF Done: -1128.47456453 Eh
Zero-point correction 0.258457 Eh
Thermal correction to Energy 0.273858 Eh
Thermal correction to Enthalpy 0.274803 Eh
Thermal correction to Gibbs Free Energy 0.215749 Eh
Sum of electronic and zero-point Energies -1128.216108 Eh
Sum of electronic and thermal Energies -1128.200706 Eh
Sum of electronic and thermal Enthalpies -1128.199762 Eh
Sum of electronic and thermal Free Energies -1128.258816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7249 -3.8014 0.0475 4.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2193 -111.4605 -121.8198 10.4245 -0.2076 1.1248

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