GENERAL INFO

Title: 000160558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1164.38789116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4421 -5.0988 0.0011 5.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6214 -124.0168 -105.7172 8.7642 -0.0177 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1164.38788908 Eh
Zero-point correction 0.243313 Eh
Thermal correction to Energy 0.260365 Eh
Thermal correction to Enthalpy 0.261309 Eh
Thermal correction to Gibbs Free Energy 0.194449 Eh
Sum of electronic and zero-point Energies -1164.144577 Eh
Sum of electronic and thermal Energies -1164.127525 Eh
Sum of electronic and thermal Enthalpies -1164.126580 Eh
Sum of electronic and thermal Free Energies -1164.193440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4566 -5.0947 -0.0029 5.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8551 -122.4115 -105.7173 8.3954 -0.0039 -0.0140

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