GENERAL INFO

Title: 000220263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3S
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: -1203.64056771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7565 2.6272 -5.6552 6.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2390 -105.5020 -125.3041 4.5120 -8.1306 -8.3949

JOB |

Energies

Energy Value Units
SCF Done: -1203.64052180 Eh
Zero-point correction 0.271182 Eh
Thermal correction to Energy 0.288783 Eh
Thermal correction to Enthalpy 0.289728 Eh
Thermal correction to Gibbs Free Energy 0.225478 Eh
Sum of electronic and zero-point Energies -1203.369339 Eh
Sum of electronic and thermal Energies -1203.351738 Eh
Sum of electronic and thermal Enthalpies -1203.350794 Eh
Sum of electronic and thermal Free Energies -1203.415044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4807 -2.0896 5.9509 6.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5511 -113.6836 -118.4166 -3.0361 12.0953 -5.7165

Report data Creative Commons License
This HTML file Creative Commons License