GENERAL INFO

Title: 000141270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1357.02029433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8626 5.0304 -2.1736 6.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5300 -140.6381 -145.0057 18.5613 -8.3018 9.3536

JOB |

Energies

Energy Value Units
SCF Done: -1357.02020792 Eh
Zero-point correction 0.316687 Eh
Thermal correction to Energy 0.337781 Eh
Thermal correction to Enthalpy 0.338725 Eh
Thermal correction to Gibbs Free Energy 0.262740 Eh
Sum of electronic and zero-point Energies -1356.703521 Eh
Sum of electronic and thermal Energies -1356.682427 Eh
Sum of electronic and thermal Enthalpies -1356.681483 Eh
Sum of electronic and thermal Free Energies -1356.757468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7716 5.2203 -1.8146 6.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2726 -139.9086 -143.3628 18.9662 -6.9686 8.8791

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