GENERAL INFO

Title: 000288482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8OS
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: -1048.76717474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2620 -3.2209 0.0002 3.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9376 -103.4456 -109.9285 5.0166 -0.0002 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1048.76711322 Eh
Zero-point correction 0.180744 Eh
Thermal correction to Energy 0.192575 Eh
Thermal correction to Enthalpy 0.193520 Eh
Thermal correction to Gibbs Free Energy 0.142774 Eh
Sum of electronic and zero-point Energies -1048.586369 Eh
Sum of electronic and thermal Energies -1048.574538 Eh
Sum of electronic and thermal Enthalpies -1048.573594 Eh
Sum of electronic and thermal Free Energies -1048.624340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7795 -3.5106 0.0002 3.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1194 -105.1207 -109.9267 1.2770 0.0001 0.0012

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