GENERAL INFO

Title: 000284356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180010
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: -1127.27222854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8166 -5.6014 -0.8172 6.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1531 -115.3251 -114.5877 -21.7349 -0.5241 -0.1128

JOB |

Energies

Energy Value Units
SCF Done: -1127.27222696 Eh
Zero-point correction 0.246163 Eh
Thermal correction to Energy 0.262667 Eh
Thermal correction to Enthalpy 0.263611 Eh
Thermal correction to Gibbs Free Energy 0.198565 Eh
Sum of electronic and zero-point Energies -1127.026064 Eh
Sum of electronic and thermal Energies -1127.009560 Eh
Sum of electronic and thermal Enthalpies -1127.008616 Eh
Sum of electronic and thermal Free Energies -1127.073662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0398 5.5042 -0.6603 6.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0123 -111.8768 -114.6060 -20.7123 0.0943 -0.1804

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