GENERAL INFO

Title: 000293861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185507
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: -1127.31722136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0488 -6.0061 1.0703 6.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7773 -131.0473 -107.0218 0.1397 -0.0819 10.1536

JOB |

Energies

Energy Value Units
SCF Done: -1127.31720160 Eh
Zero-point correction 0.246659 Eh
Thermal correction to Energy 0.263118 Eh
Thermal correction to Enthalpy 0.264062 Eh
Thermal correction to Gibbs Free Energy 0.200718 Eh
Sum of electronic and zero-point Energies -1127.070543 Eh
Sum of electronic and thermal Energies -1127.054083 Eh
Sum of electronic and thermal Enthalpies -1127.053139 Eh
Sum of electronic and thermal Free Energies -1127.116484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0385 -2.9575 -5.3364 6.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7782 -114.2132 -121.9519 0.0608 0.0463 -13.8898

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