GENERAL INFO

Title: 000267962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4S
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: -1394.17439899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.7981 -0.0001 0.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4085 -155.7523 -138.4434 -0.0110 19.5793 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1394.17439932 Eh
Zero-point correction 0.315923 Eh
Thermal correction to Energy 0.338159 Eh
Thermal correction to Enthalpy 0.339103 Eh
Thermal correction to Gibbs Free Energy 0.258662 Eh
Sum of electronic and zero-point Energies -1393.858476 Eh
Sum of electronic and thermal Energies -1393.836240 Eh
Sum of electronic and thermal Enthalpies -1393.835296 Eh
Sum of electronic and thermal Free Energies -1393.915738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 0.7981 -0.0005 0.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4001 -155.6473 -138.4517 -0.0185 -19.5795 0.0041

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