GENERAL INFO

Title: 000242439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O4S
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: -1278.77982796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0604 -4.5672 -1.2005 4.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2834 -121.8916 -131.6114 11.9182 13.4006 0.6744

JOB |

Energies

Energy Value Units
SCF Done: -1278.77980485 Eh
Zero-point correction 0.275582 Eh
Thermal correction to Energy 0.295117 Eh
Thermal correction to Enthalpy 0.296061 Eh
Thermal correction to Gibbs Free Energy 0.226623 Eh
Sum of electronic and zero-point Energies -1278.504223 Eh
Sum of electronic and thermal Energies -1278.484688 Eh
Sum of electronic and thermal Enthalpies -1278.483744 Eh
Sum of electronic and thermal Free Energies -1278.553182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 4.5809 -0.7974 4.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4008 -121.1470 -130.7950 13.0177 -12.6619 0.3064

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