GENERAL INFO

Title: 000264968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2S
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: -1128.58742257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8085 2.4384 -4.2941 5.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0422 -95.5277 -111.1775 1.0394 -8.1291 -4.6583

JOB |

Energies

Energy Value Units
SCF Done: -1128.58745188 Eh
Zero-point correction 0.268109 Eh
Thermal correction to Energy 0.285218 Eh
Thermal correction to Enthalpy 0.286162 Eh
Thermal correction to Gibbs Free Energy 0.221605 Eh
Sum of electronic and zero-point Energies -1128.319343 Eh
Sum of electronic and thermal Energies -1128.302234 Eh
Sum of electronic and thermal Enthalpies -1128.301290 Eh
Sum of electronic and thermal Free Energies -1128.365847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 -1.9651 -4.5802 5.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0634 -97.7883 -111.2940 1.8900 7.9906 4.4628

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