GENERAL INFO

Title: 000188485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2 S 1
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: -1052.53634355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5689 -0.1365 0.1828 0.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7723 -80.3581 -107.7696 -6.1052 0.6329 -1.0542

JOB |

Energies

Energy Value Units
SCF Done: -1052.53634650 Eh
Zero-point correction 0.257826 Eh
Thermal correction to Energy 0.274651 Eh
Thermal correction to Enthalpy 0.275596 Eh
Thermal correction to Gibbs Free Energy 0.212312 Eh
Sum of electronic and zero-point Energies -1052.278520 Eh
Sum of electronic and thermal Energies -1052.261695 Eh
Sum of electronic and thermal Enthalpies -1052.260751 Eh
Sum of electronic and thermal Free Energies -1052.324035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5719 0.1372 -0.1722 0.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6181 -80.3277 -107.7172 6.0540 -0.7834 -1.1623

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