GENERAL INFO

Title: 000124918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 3 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: -1127.54603232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4552 -3.1469 -1.9125 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6302 -115.1202 -115.7854 31.4387 6.9466 -1.1929

JOB |

Energies

Energy Value Units
SCF Done: -1127.54599576 Eh
Zero-point correction 0.260169 Eh
Thermal correction to Energy 0.277591 Eh
Thermal correction to Enthalpy 0.278535 Eh
Thermal correction to Gibbs Free Energy 0.215504 Eh
Sum of electronic and zero-point Energies -1127.285827 Eh
Sum of electronic and thermal Energies -1127.268405 Eh
Sum of electronic and thermal Enthalpies -1127.267461 Eh
Sum of electronic and thermal Free Energies -1127.330492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7300 3.0948 -1.7626 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4181 -110.8241 -115.1044 30.7951 -5.7029 -0.6276

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